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

C31H36N8O3S — CID 90366235

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366235) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 90366235
• Molecular Formula: C31H36N8O3S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.26
• IUPAC Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(N[C@H](C)c2ccc(-c3c(C)nn(C)c3C)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
• InChI: InChI=1S/C31H36N8O3S/c1-15(19-6-8-20(9-7-19)25-17(3)38-39(5)18(25)4)33-31-34-16(2)26(30-36-23-13-32-11-10-24(23)43-30)29(37-31)35-22-12-21(14-40)27(41)28(22)42/h6-11,13,15,21-22,27-28,40-42H,12,14H2,1-5H3,(H2,33,34,35,37)/t15-,21-,22-,27-,28+/m1/s1
• InChIKey: MPERKZPAFHQEQP-CLEHBBHISA-N
• XLogP: 4.16
• TPSA: 154.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	4.16
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-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366235) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]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-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2ccc(-c3c(C)nn(C)c3C)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.

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

The InChIKey is MPERKZPAFHQEQP-CLEHBBHISA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-15(19-6-8-20(9-7-19)25-17(3)38-39(5)18(25)4)33-31-34-16(2)26(30-36-23-13-32-11-10-24(23)43-30)29(37-31)35-22-12-21(14-40)27(41)28(22)42/h6-11,13,15,21-22,27-28,40-42H,12,14H2,1-5H3,(H2,33,34,35,37)/t15-,21-,22-,27-,28+/m1/s1.

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 600.75 g/mol, XLogP of 4.16, 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-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).