(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol

C28H37F3N6O4S — CID 146636204

About (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol

(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol (PubChem CID 146636204) has the molecular formula C28H37F3N6O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
• PubChem CID: 146636204
• Molecular Formula: C28H37F3N6O4S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.25
• IUPAC Name: (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
• SMILES: COc1nc(N(C)[C@H]2C[C@@H](NCC3CCC(c4cc(OC)c(OC)nn4)CC3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C28H37F3N6O4S/c1-37(24-19-11-18(13-28(29,30)31)42-26(19)34-27(33-24)41-4)21-9-17(10-22(21)38)32-14-15-5-7-16(8-6-15)20-12-23(39-2)25(40-3)36-35-20/h11-12,15-17,21-22,32,38H,5-10,13-14H2,1-4H3/t15?,16?,17-,21+,22-/m1/s1
• InChIKey: NOEKSHSQVNBKBP-QAJMUUKDSA-N
• XLogP: 4.50
• TPSA: 114.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?

The IUPAC name of (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol (CID 146636204) is (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol.

What is the SMILES notation for (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?

The canonical SMILES for (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol is COc1nc(N(C)[C@H]2C[C@@H](NCC3CCC(c4cc(OC)c(OC)nn4)CC3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?

The InChIKey is NOEKSHSQVNBKBP-QAJMUUKDSA-N. The full InChI is InChI=1S/C28H37F3N6O4S/c1-37(24-19-11-18(13-28(29,30)31)42-26(19)34-27(33-24)41-4)21-9-17(10-22(21)38)32-14-15-5-7-16(8-6-15)20-12-23(39-2)25(40-3)36-35-20/h11-12,15-17,21-22,32,38H,5-10,13-14H2,1-4H3/t15?,16?,17-,21+,22-/m1/s1.

What are the key properties of (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?

(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol has a molecular weight of 610.70 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)cyclohexyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol is sourced from PubChem (CID 146636204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).