(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol

C25H34N6O4S2 — CID 122527754

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

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 122527754) has the molecular formula C25H34N6O4S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 122527754
• Molecular Formula: C25H34N6O4S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.21
• IUPAC Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: CCS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NC(C)C)nc(C)c2-c2nc3c(C4CC4)nccc3s2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H34N6O4S2/c1-5-37(34,35)11-15-10-16(22(33)21(15)32)29-23-18(13(4)28-25(31-23)27-12(2)3)24-30-20-17(36-24)8-9-26-19(20)14-6-7-14/h8-9,12,14-16,21-22,32-33H,5-7,10-11H2,1-4H3,(H2,27,28,29,31)/t15-,16-,21-,22+/m1/s1
• InChIKey: VNZQSKLVDVEWTB-AJAKECSLSA-N
• XLogP: 3.11
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol (CID 122527754) is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol is CCS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NC(C)C)nc(C)c2-c2nc3c(C4CC4)nccc3s2)[C@H](O)[C@@H]1O.

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

The InChIKey is VNZQSKLVDVEWTB-AJAKECSLSA-N. The full InChI is InChI=1S/C25H34N6O4S2/c1-5-37(34,35)11-15-10-16(22(33)21(15)32)29-23-18(13(4)28-25(31-23)27-12(2)3)24-30-20-17(36-24)8-9-26-19(20)14-6-7-14/h8-9,12,14-16,21-22,32-33H,5-7,10-11H2,1-4H3,(H2,27,28,29,31)/t15-,16-,21-,22+/m1/s1.

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

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 546.72 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 122527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).