TWH

4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Created:	2021-01-14
Last modified:	2021-07-07

Find Related PDB Entry
1 entries where TWH is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	10

2D diagram of TWH

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms	4-azanyl-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)	4-azanyl-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula	C₁₃ H₁₆ N₆
Molecular Weight	256.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CCCN1c2n(C)c3ncnc(N)c3c2C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCN1c2c(c3c(ncnc3n2C)N)C#N
Canonical SMILES	CACTVS	3.385	C[C@@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1CCCN1c2c(c3c(ncnc3n2C)N)C#N
InChI	InChI	1.03	InChI=1S/C13H16N6/c1-8-4-3-5-19(8)13-9(6-14)10-11(15)16-7-17-12(10)18(13)2/h7-8H,3-5H2,1-2H3,(H2,15,16,17)/t8-/m1/s1
InChIKey	InChI	1.03	DCOXMFDDEKIJAR-MRVPVSSYSA-N

Related Resource References

Resource Name	Reference
PubChem	155928384

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.