(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C30H34N8O3S — CID 90366241

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366241) has the molecular formula C30H34N8O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 90366241
• Molecular Formula: C30H34N8O3S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.25
• IUPAC Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(N[C@H](C)c2ccc(-c3cnn(C)c3)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C30H34N8O3S/c1-15(18-5-7-19(8-6-18)21-12-32-38(4)13-21)33-30-34-16(2)24(29-36-25-17(3)31-10-9-23(25)42-29)28(37-30)35-22-11-20(14-39)26(40)27(22)41/h5-10,12-13,15,20,22,26-27,39-41H,11,14H2,1-4H3,(H2,33,34,35,37)/t15-,20-,22-,26-,27+/m1/s1
• InChIKey: ROPLILBIFAWFSC-VEVWGUHUSA-N
• XLogP: 3.85
• TPSA: 154.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366241) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2ccc(-c3cnn(C)c3)cc2)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-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is ROPLILBIFAWFSC-VEVWGUHUSA-N. The full InChI is InChI=1S/C30H34N8O3S/c1-15(18-5-7-19(8-6-18)21-12-32-38(4)13-21)33-30-34-16(2)24(29-36-25-17(3)31-10-9-23(25)42-29)28(37-30)35-22-11-20(14-39)26(40)27(22)41/h5-10,12-13,15,20,22,26-27,39-41H,11,14H2,1-4H3,(H2,33,34,35,37)/t15-,20-,22-,26-,27+/m1/s1.

What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 586.72 g/mol, XLogP of 3.85, 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-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).