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Summary Geometry Related PDB entries

24R

Summary

Name:	N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Formula:	C21 H23 N7 O S
Formal charge:	0
Formula weight:	421.519 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits	1.7.2	N-[(1S,2R)-2-azanylcyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
InChI	InChI	1.03	InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKey	InChI	1.03	LYADGAGFYYXXIO-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N
SMILES	CACTVS	3.370	Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[CH]5CCCC[CH]5N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N[C@H]5CCCC[C@H]5N
SMILES	OpenEye OEToolkits	1.7.2	Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N

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PDB entries from 2025-01-15

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