(1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C26H38N6O4S — CID 90366080

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

(1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366080) has the molecular formula C26H38N6O4S and a molecular weight of 530.70 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 90366080
• Molecular Formula: C26H38N6O4S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.27
• IUPAC Name: (1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: CCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NC[C@@H](C)OC)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C26H38N6O4S/c1-7-26(35,8-2)16-11-17(22(34)21(16)33)30-23-19(14(4)29-25(32-23)28-12-13(3)36-6)24-31-20-15(5)27-10-9-18(20)37-24/h9-10,13,16-17,21-22,33-35H,7-8,11-12H2,1-6H3,(H2,28,29,30,32)/t13-,16+,17-,21-,22+/m1/s1
• InChIKey: GMKKNCIQTJDLQO-YVFBCVGPSA-N
• XLogP: 3.29
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366080) is (1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NC[C@@H](C)OC)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O.

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

The InChIKey is GMKKNCIQTJDLQO-YVFBCVGPSA-N. The full InChI is InChI=1S/C26H38N6O4S/c1-7-26(35,8-2)16-11-17(22(34)21(16)33)30-23-19(14(4)29-25(32-23)28-12-13(3)36-6)24-31-20-15(5)27-10-9-18(20)37-24/h9-10,13,16-17,21-22,33-35H,7-8,11-12H2,1-6H3,(H2,28,29,30,32)/t13-,16+,17-,21-,22+/m1/s1.

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

(1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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 530.70 g/mol, XLogP of 3.29, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-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 90366080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).