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Summary Geometry Related PDB entries

V4Z

Summary

Name:	5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Formula:	C17 H19 Cl F N7 O
Formal charge:	0
Formula weight:	391.83 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-N~2~-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-N~4~-[3-(propan-2-yloxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.9.2	5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(nc1)C(Nc2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C
InChI	InChI	1.03	InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
InChIKey	InChI	1.03	LBVKEEFIPBQIMD-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl
SMILES	CACTVS	3.385	CC(C)Oc1cc([nH]n1)Nc2nc(N[CH](C)c3ccc(F)cn3)ncc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3cc(n[nH]3)OC(C)C)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(C)Oc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F)Cl

219869

PDB entries from 2024-05-15

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