9IV

~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Created:	2021-11-12
Last modified:	2022-08-22

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2 entries where 9IV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	22

2D diagram of 9IV

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Chemical Component Summary
Name	~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₁₈ H₁₃ Cl N₄ O
Molecular Weight	336.775
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)Cl
InChI	InChI	1.06	InChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKey	InChI	1.06	NHZNMMAEOYALKY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162640226

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