P5J

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one

Created:	2019-07-31
Last modified:	2019-08-28

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2 entries where P5J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	61
Aromatic Bond Count	28

2D diagram of P5J

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Chemical Component Summary
Name	(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-(phenylmethyl)-1~{H}-indol-2-one
Formula	C₂₇ H₂₂ N₆ O
Molecular Weight	446.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C
SMILES	CACTVS	3.385	Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C](C)(Cc6ccccc6)c5c4)c3n2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)C(C(=O)N5)(C)Cc6ccccc6
Canonical SMILES	CACTVS	3.385	Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C@@](C)(Cc6ccccc6)c5c4)c3n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)[C@](C(=O)N5)(C)Cc6ccccc6
InChI	InChI	1.03	InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKey	InChI	1.03	KQGDDLRQLMABOG-MHZLTWQESA-N

Related Resource References

Resource Name	Reference
PubChem	145946114

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