[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol

C29H29F3N8OS — CID 143945774

IUPAC[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C29H29F3N8OS/c1-16-23(27-37-24-17(2)33-12-10-22(24)42-27)26(36-20-7-4-18(14-20)15-41)39-28(35-16)38-25(29(30,31)32)19-5-8-21(9-6-19)40-13-3-11-34-40/h3,5-6,8-13,18,20,25,41H,4,7,14-15H2,1-2H3,(H2,35,36,38,39)/t18-,20+,25-/m1/s1
InChIKeyBMOYJHVOYLMUQN-KNOQFWTLSA-N
MW594.67 g/mol
LogP6.24
Rot. Bonds8

About [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143945774) has the molecular formula C29H29F3N8OS and a molecular weight of 594.67 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143945774
Molecular FormulaC29H29F3N8OS
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C29H29F3N8OS/c1-16-23(27-37-24-17(2)33-12-10-22(24)42-27)26(36-20-7-4-18(14-20)15-41)39-28(35-16)38-25(29(30,31)32)19-5-8-21(9-6-19)40-13-3-11-34-40/h3,5-6,8-13,18,20,25,41H,4,7,14-15H2,1-2H3,(H2,35,36,38,39)/t18-,20+,25-/m1/s1
InChIKeyBMOYJHVOYLMUQN-KNOQFWTLSA-N
XLogP6.24
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143945774) is [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is BMOYJHVOYLMUQN-KNOQFWTLSA-N. The full InChI is InChI=1S/C29H29F3N8OS/c1-16-23(27-37-24-17(2)33-12-10-22(24)42-27)26(36-20-7-4-18(14-20)15-41)39-28(35-16)38-25(29(30,31)32)19-5-8-21(9-6-19)40-13-3-11-34-40/h3,5-6,8-13,18,20,25,41H,4,7,14-15H2,1-2H3,(H2,35,36,38,39)/t18-,20+,25-/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 594.67 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-2,2,2-trifluoro-1-(4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143945774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).