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

C25H24F6N6 — CID 52943953

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

2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52943953) has the molecular formula C25H24F6N6 and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-pyrrolidin-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-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 52943953
• Molecular Formula: C25H24F6N6
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-pyrrolidin-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(N3CCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C25H24F6N6/c26-24(27,28)16-5-7-17(8-6-16)33-21-18-9-14-36(22-19(25(29,30)31)4-3-11-32-22)15-10-20(18)34-23(35-21)37-12-1-2-13-37/h3-8,11H,1-2,9-10,12-15H2,(H,33,34,35)
• InChIKey: RVTWSZCNDNZGLF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 57.18 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	522.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-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-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52943953) is 2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N3CCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of 2-pyrrolidin-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 RVTWSZCNDNZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N6/c26-24(27,28)16-5-7-17(8-6-16)33-21-18-9-14-36(22-19(25(29,30)31)4-3-11-32-22)15-10-20(18)34-23(35-21)37-12-1-2-13-37/h3-8,11H,1-2,9-10,12-15H2,(H,33,34,35).

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

2-pyrrolidin-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 522.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-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 52943953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).