[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C21H25ClF3N5OS — CID 143946659

About [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946659) has the molecular formula C21H25ClF3N5OS and a molecular weight of 487.98 g/mol. Its IUPAC name is [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 143946659
• Molecular Formula: C21H25ClF3N5OS
• Molecular Weight: 487.98 g/mol
• Exact Mass: 487.14
• IUPAC Name: [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: C=C/C=C\c1sc(-c2c(Cl)nc(NCCC(F)(F)F)nc2NC2CCC(CO)C2)nc1C
• InChI: InChI=1S/C21H25ClF3N5OS/c1-3-4-5-15-12(2)27-19(32-15)16-17(22)29-20(26-9-8-21(23,24)25)30-18(16)28-14-7-6-13(10-14)11-31/h3-5,13-14,31H,1,6-11H2,2H3,(H2,26,28,29,30)/b5-4-
• InChIKey: AFRQABVKMASJDJ-PLNGDYQASA-N
• XLogP: 5.70
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946659) is [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is C=C/C=C\c1sc(-c2c(Cl)nc(NCCC(F)(F)F)nc2NC2CCC(CO)C2)nc1C.

What is the InChIKey of [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is AFRQABVKMASJDJ-PLNGDYQASA-N. The full InChI is InChI=1S/C21H25ClF3N5OS/c1-3-4-5-15-12(2)27-19(32-15)16-17(22)29-20(26-9-8-21(23,24)25)30-18(16)28-14-7-6-13(10-14)11-31/h3-5,13-14,31H,1,6-11H2,2H3,(H2,26,28,29,30)/b5-4-.

What are the key properties of [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 487.98 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-chloro-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).