(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol

C27H36N6O4S2 — CID 90369055

About (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol

(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 90369055) has the molecular formula C27H36N6O4S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 90369055
• Molecular Formula: C27H36N6O4S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.22
• IUPAC Name: (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC2CC2(C)C)nc(NC2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C27H36N6O4S2/c1-13-19(25-32-21-18(38-25)7-8-28-20(21)14-5-6-14)24(33-26(30-13)29-11-16-10-27(16,2)3)31-17-9-15(12-39(4,36)37)22(34)23(17)35/h7-8,14-17,22-23,34-35H,5-6,9-12H2,1-4H3,(H2,29,30,31,33)/t15-,16?,17?,22-,23+/m1/s1
• InChIKey: KSGOCQYFYHUHTA-PQKWOLOZSA-N
• XLogP: 3.36
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (CID 90369055) is (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is Cc1nc(NCC2CC2(C)C)nc(NC2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

What is the InChIKey of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is KSGOCQYFYHUHTA-PQKWOLOZSA-N. The full InChI is InChI=1S/C27H36N6O4S2/c1-13-19(25-32-21-18(38-25)7-8-28-20(21)14-5-6-14)24(33-26(30-13)29-11-16-10-27(16,2)3)31-17-9-15(12-39(4,36)37)22(34)23(17)35/h7-8,14-17,22-23,34-35H,5-6,9-12H2,1-4H3,(H2,29,30,31,33)/t15-,16?,17?,22-,23+/m1/s1.

What are the key properties of (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 572.76 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90369055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).