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

C25H19F6N7 — CID 58972671

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

2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972671) has the molecular formula C25H19F6N7 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 58972671
• Molecular Formula: C25H19F6N7
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1
• InChI: InChI=1S/C25H19F6N7/c26-24(27,28)18-2-1-9-33-23(18)38-12-7-17-19(8-13-38)36-21(15-5-10-32-11-6-15)37-22(17)35-16-3-4-20(34-14-16)25(29,30)31/h1-6,9-11,14H,7-8,12-13H2,(H,35,36,37)
• InChIKey: BLXXEJYBIHUAMZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 79.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972671) is 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1.

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

The InChIKey is BLXXEJYBIHUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N7/c26-24(27,28)18-2-1-9-33-23(18)38-12-7-17-19(8-13-38)36-21(15-5-10-32-11-6-15)37-22(17)35-16-3-4-20(34-14-16)25(29,30)31/h1-6,9-11,14H,7-8,12-13H2,(H,35,36,37).

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

2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 531.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).