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

C28H31F3N6O3S — CID 147421247

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

(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 147421247) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 147421247
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC(C)(C)c2ccc(C(F)(F)F)cc2)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1
• InChI: InChI=1S/C28H31F3N6O3S/c1-15-21(24-35-19-12-32-11-9-20(19)41-24)23(37-27(40)10-8-16(13-38)22(27)39)36-25(34-15)33-14-26(2,3)17-4-6-18(7-5-17)28(29,30)31/h4-7,9,11-12,16,22,38-40H,8,10,13-14H2,1-3H3,(H2,33,34,36,37)/t16-,22-,27-/m1/s1
• InChIKey: DSNFAZWLGCNNHV-KRLBWHOLSA-N
• XLogP: 4.73
• TPSA: 136.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 147421247) is (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(C)(C)c2ccc(C(F)(F)F)cc2)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1.

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

The InChIKey is DSNFAZWLGCNNHV-KRLBWHOLSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-15-21(24-35-19-12-32-11-9-20(19)41-24)23(37-27(40)10-8-16(13-38)22(27)39)36-25(34-15)33-14-26(2,3)17-4-6-18(7-5-17)28(29,30)31/h4-7,9,11-12,16,22,38-40H,8,10,13-14H2,1-3H3,(H2,33,34,36,37)/t16-,22-,27-/m1/s1.

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

(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 588.66 g/mol, XLogP of 4.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 147421247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).