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

C25H24ClF6N7 — CID 58972782

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

N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972782) has the molecular formula C25H24ClF6N7 and a molecular weight of 571.96 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972782
• Molecular Formula: C25H24ClF6N7
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.17
• IUPAC Name: N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1Cl
• InChI: InChI=1S/C25H24ClF6N7/c26-20-16(24(27,28)29)6-7-19(35-20)36-21-15-8-13-38(22-17(25(30,31)32)5-4-10-33-22)14-9-18(15)34-23(37-21)39-11-2-1-3-12-39/h4-7,10H,1-3,8-9,11-14H2,(H,34,35,36,37)
• InChIKey: UBGYJZGFDRCYAQ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972782) is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1Cl.

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

The InChIKey is UBGYJZGFDRCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N7/c26-20-16(24(27,28)29)6-7-19(35-20)36-21-15-8-13-38(22-17(25(30,31)32)5-4-10-33-22)14-9-18(15)34-23(37-21)39-11-2-1-3-12-39/h4-7,10H,1-3,8-9,11-14H2,(H,34,35,36,37).

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

N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 571.96 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).