(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol

C29H29F3N8O3S — CID 46176270

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C29H29F3N8O3S/c1-14-21(27-37-22-15(2)33-10-8-20(22)44-27)26(36-19-12-17(13-41)23(42)24(19)43)39-28(35-14)38-25(29(30,31)32)16-4-6-18(7-5-16)40-11-3-9-34-40/h3-11,17,19,23-25,41-43H,12-13H2,1-2H3,(H2,35,36,38,39)/t17-,19-,23-,24+,25-/m1/s1
InChIKeyCEBOVGDRSPAHEE-SGRRYUFQSA-N
MW626.67 g/mol
LogP4.18
Rot. Bonds8

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol (PubChem CID 46176270) has the molecular formula C29H29F3N8O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol
PubChem CID46176270
Molecular FormulaC29H29F3N8O3S
Molecular Weight626.67 g/mol
Exact Mass626.20
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C29H29F3N8O3S/c1-14-21(27-37-22-15(2)33-10-8-20(22)44-27)26(36-19-12-17(13-41)23(42)24(19)43)39-28(35-14)38-25(29(30,31)32)16-4-6-18(7-5-16)40-11-3-9-34-40/h3-11,17,19,23-25,41-43H,12-13H2,1-2H3,(H2,35,36,38,39)/t17-,19-,23-,24+,25-/m1/s1
InChIKeyCEBOVGDRSPAHEE-SGRRYUFQSA-N
XLogP4.18
TPSA154.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol (CID 46176270) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol is Cc1nc(N[C@H](c2ccc(-n3cccn3)cc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol?
The InChIKey is CEBOVGDRSPAHEE-SGRRYUFQSA-N. The full InChI is InChI=1S/C29H29F3N8O3S/c1-14-21(27-37-22-15(2)33-10-8-20(22)44-27)26(36-19-12-17(13-41)23(42)24(19)43)39-28(35-14)38-25(29(30,31)32)16-4-6-18(7-5-16)40-11-3-9-34-40/h3-11,17,19,23-25,41-43H,12-13H2,1-2H3,(H2,35,36,38,39)/t17-,19-,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol has a molecular weight of 626.67 g/mol, XLogP of 4.18, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[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]cyclopentane-1,2-diol is sourced from PubChem (CID 46176270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).