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

C23H21ClF6N6 — CID 58972746

About N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972746) has the molecular formula C23H21ClF6N6 and a molecular weight of 530.90 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972746
• Molecular Formula: C23H21ClF6N6
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)c(Cl)n3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C23H21ClF6N6/c1-12(2)19-32-16-8-11-36(21-15(23(28,29)30)4-3-9-31-21)10-7-13(16)20(35-19)34-17-6-5-14(18(24)33-17)22(25,26)27/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,32,33,34,35)
• InChIKey: MEXBAIPRUPURJR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972746) is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-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-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)c(Cl)n3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

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

The InChIKey is MEXBAIPRUPURJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N6/c1-12(2)19-32-16-8-11-36(21-15(23(28,29)30)4-3-9-31-21)10-7-13(16)20(35-19)34-17-6-5-14(18(24)33-17)22(25,26)27/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,32,33,34,35).

What are the key properties of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 530.90 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).