[3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol

C25H32F3N7OS — CID 143946612

About [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol

[3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol (PubChem CID 143946612) has the molecular formula C25H32F3N7OS and a molecular weight of 535.64 g/mol. Its IUPAC name is [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

• Compound Name: [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol
• PubChem CID: 143946612
• Molecular Formula: C25H32F3N7OS
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.23
• IUPAC Name: [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol
• SMILES: C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCC(C(O)c3nccn3C)C2)sc1CC
• InChI: InChI=1S/C25H32F3N7OS/c1-5-7-17-18(6-2)37-23(33-17)19-14(3)31-24(30-13-25(26,27)28)34-21(19)32-16-9-8-15(12-16)20(36)22-29-10-11-35(22)4/h5,7,10-11,15-16,20,36H,6,8-9,12-13H2,1-4H3,(H2,30,31,32,34)/b7-5-
• InChIKey: BVGVEZOVCBATCR-ALCCZGGFSA-N
• XLogP: 5.53
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol?

The IUPAC name of [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol (CID 143946612) is [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol.

What is the SMILES notation for [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol?

The canonical SMILES for [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol is C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCC(C(O)c3nccn3C)C2)sc1CC.

What is the InChIKey of [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol?

The InChIKey is BVGVEZOVCBATCR-ALCCZGGFSA-N. The full InChI is InChI=1S/C25H32F3N7OS/c1-5-7-17-18(6-2)37-23(33-17)19-14(3)31-24(30-13-25(26,27)28)34-21(19)32-16-9-8-15(12-16)20(36)22-29-10-11-35(22)4/h5,7,10-11,15-16,20,36H,6,8-9,12-13H2,1-4H3,(H2,30,31,32,34)/b7-5-.

What are the key properties of [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol?

[3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 535.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 143946612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).