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

C28H29F3N6O4S2 — CID 53354760

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

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 53354760) has the molecular formula C28H29F3N6O4S2 and a molecular weight of 634.71 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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 53354760
• Molecular Formula: C28H29F3N6O4S2
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.16
• IUPAC Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C28H29F3N6O4S2/c1-12-21(27-36-23-20(42-27)5-6-32-22(23)13-3-4-13)26(35-19-7-14(11-43(2,40)41)24(38)25(19)39)37-28(34-12)33-10-16-17(30)8-15(29)9-18(16)31/h5-6,8-9,13-14,19,24-25,38-39H,3-4,7,10-11H2,1-2H3,(H2,33,34,35,37)/t14-,19-,24-,25+/m1/s1
• InChIKey: ZTQMOKLVWRFSQN-LRPJAOPUSA-N
• XLogP: 3.93
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	3.93
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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (CID 53354760) is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is ZTQMOKLVWRFSQN-LRPJAOPUSA-N. The full InChI is InChI=1S/C28H29F3N6O4S2/c1-12-21(27-36-23-20(42-27)5-6-32-22(23)13-3-4-13)26(35-19-7-14(11-43(2,40)41)24(38)25(19)39)37-28(34-12)33-10-16-17(30)8-15(29)9-18(16)31/h5-6,8-9,13-14,19,24-25,38-39H,3-4,7,10-11H2,1-2H3,(H2,33,34,35,37)/t14-,19-,24-,25+/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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 634.71 g/mol, XLogP of 3.93, 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-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53354760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).