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

C25H19F6N5O — CID 58972667

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

2-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972667) has the molecular formula C25H19F6N5O and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-(furan-2-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-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972667
• Molecular Formula: C25H19F6N5O
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-(furan-2-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(-c3ccco3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C25H19F6N5O/c26-24(27,28)15-5-7-16(8-6-15)33-21-17-9-12-36(23-18(25(29,30)31)3-1-11-32-23)13-10-19(17)34-22(35-21)20-4-2-14-37-20/h1-8,11,14H,9-10,12-13H2,(H,33,34,35)
• InChIKey: MQXTYEBBIPGPIY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-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-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972667) is 2-(furan-2-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-(furan-2-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-(furan-2-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(-c3ccco3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

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

The InChIKey is MQXTYEBBIPGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O/c26-24(27,28)15-5-7-16(8-6-15)33-21-17-9-12-36(23-18(25(29,30)31)3-1-11-32-23)13-10-19(17)34-22(35-21)20-4-2-14-37-20/h1-8,11,14H,9-10,12-13H2,(H,33,34,35).

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

2-(furan-2-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 519.45 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-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 58972667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).