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

C24H22F6N6 — CID 52946380

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

2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52946380) has the molecular formula C24H22F6N6 and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 52946380
• Molecular Formula: C24H22F6N6
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C24H22F6N6/c25-23(26,27)15-4-6-16(7-5-15)32-20-17-8-13-35(21-18(24(28,29)30)3-1-10-31-21)14-9-19(17)33-22(34-20)36-11-2-12-36/h1,3-7,10H,2,8-9,11-14H2,(H,32,33,34)
• InChIKey: UDFHWNXRNNWYAF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 57.18 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	508.47
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52946380) is 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

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

The InChIKey is UDFHWNXRNNWYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N6/c25-23(26,27)15-4-6-16(7-5-15)32-20-17-8-13-35(21-18(24(28,29)30)3-1-10-31-21)14-9-19(17)33-22(34-20)36-11-2-12-36/h1,3-7,10H,2,8-9,11-14H2,(H,32,33,34).

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

2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 508.47 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52946380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).