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

C21H28F3N5OS — CID 143946261

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

1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (PubChem CID 143946261) has the molecular formula C21H28F3N5OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
• PubChem CID: 143946261
• Molecular Formula: C21H28F3N5OS
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
• SMILES: C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2N[C@H]2CCC(C(C)O)C2)sc1C
• InChI: InChI=1S/C21H28F3N5OS/c1-5-6-16-13(4)31-19(28-16)17-11(2)26-20(25-10-21(22,23)24)29-18(17)27-15-8-7-14(9-15)12(3)30/h5-6,12,14-15,30H,7-10H2,1-4H3,(H2,25,26,27,29)/b6-5-/t12?,14?,15-/m0/s1
• InChIKey: KYEOQIYUUNHWCH-FOHZXLEMSA-N
• XLogP: 5.19
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (CID 143946261) is 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.

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

The canonical SMILES for 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2N[C@H]2CCC(C(C)O)C2)sc1C.

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

The InChIKey is KYEOQIYUUNHWCH-FOHZXLEMSA-N. The full InChI is InChI=1S/C21H28F3N5OS/c1-5-6-16-13(4)31-19(28-16)17-11(2)26-20(25-10-21(22,23)24)29-18(17)27-15-8-7-14(9-15)12(3)30/h5-6,12,14-15,30H,7-10H2,1-4H3,(H2,25,26,27,29)/b6-5-/t12?,14?,15-/m0/s1.

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

1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol has a molecular weight of 455.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[6-methyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is sourced from PubChem (CID 143946261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).