[5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol

C26H28ClF3N6O — CID 58972785

About [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol

[5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol (PubChem CID 58972785) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol
• PubChem CID: 58972785
• Molecular Formula: C26H28ClF3N6O
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.20
• IUPAC Name: [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol
• SMILES: OCc1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
• InChI: InChI=1S/C26H28ClF3N6O/c27-21-14-17(16-37)15-31-24(21)35-12-8-20-22(9-13-35)33-25(36-10-2-1-3-11-36)34-23(20)32-19-6-4-18(5-7-19)26(28,29)30/h4-7,14-15,37H,1-3,8-13,16H2,(H,32,33,34)
• InChIKey: WFOHHQXMVNVTQL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol?

The IUPAC name of [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol (CID 58972785) is [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol.

What is the SMILES notation for [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol?

The canonical SMILES for [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol is OCc1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1.

What is the InChIKey of [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol?

The InChIKey is WFOHHQXMVNVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c27-21-14-17(16-37)15-31-24(21)35-12-8-20-22(9-13-35)33-25(36-10-2-1-3-11-36)34-23(20)32-19-6-4-18(5-7-19)26(28,29)30/h4-7,14-15,37H,1-3,8-13,16H2,(H,32,33,34).

What are the key properties of [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol?

[5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol has a molecular weight of 533.00 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 58972785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).