1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol

C26H27F3N6O2S — CID 70919509

IUPAC1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESCc1nc(NCc2ccc(OC(F)(F)F)cc2)nc(N[C@H]2CC[C@@H](C(C)O)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H27F3N6O2S/c1-14-22(24-34-20-13-30-10-9-21(20)38-24)23(33-18-6-5-17(11-18)15(2)36)35-25(32-14)31-12-16-3-7-19(8-4-16)37-26(27,28)29/h3-4,7-10,13,15,17-18,36H,5-6,11-12H2,1-2H3,(H2,31,32,33,35)/t15?,17-,18+/m1/s1
InChIKeyHNJDOQOTLVZSRI-KVJCIMDZSA-N
MW544.60 g/mol
LogP5.93
Rot. Bonds8

About 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol

1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol (PubChem CID 70919509) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
PubChem CID70919509
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESCc1nc(NCc2ccc(OC(F)(F)F)cc2)nc(N[C@H]2CC[C@@H](C(C)O)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H27F3N6O2S/c1-14-22(24-34-20-13-30-10-9-21(20)38-24)23(33-18-6-5-17(11-18)15(2)36)35-25(32-14)31-12-16-3-7-19(8-4-16)37-26(27,28)29/h3-4,7-10,13,15,17-18,36H,5-6,11-12H2,1-2H3,(H2,31,32,33,35)/t15?,17-,18+/m1/s1
InChIKeyHNJDOQOTLVZSRI-KVJCIMDZSA-N
XLogP5.93
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The IUPAC name of 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol (CID 70919509) is 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol.
What is the SMILES notation for 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The canonical SMILES for 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol is Cc1nc(NCc2ccc(OC(F)(F)F)cc2)nc(N[C@H]2CC[C@@H](C(C)O)C2)c1-c1nc2cnccc2s1.
What is the InChIKey of 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The InChIKey is HNJDOQOTLVZSRI-KVJCIMDZSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-14-22(24-34-20-13-30-10-9-21(20)38-24)23(33-18-6-5-17(11-18)15(2)36)35-25(32-14)31-12-16-3-7-19(8-4-16)37-26(27,28)29/h3-4,7-10,13,15,17-18,36H,5-6,11-12H2,1-2H3,(H2,31,32,33,35)/t15?,17-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol?
1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol has a molecular weight of 544.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol is sourced from PubChem (CID 70919509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).