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

C28H31F6N7O — CID 53316590

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

2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 53316590) has the molecular formula C28H31F6N7O and a molecular weight of 595.59 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)piperazin-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-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 53316590
• Molecular Formula: C28H31F6N7O
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.25
• IUPAC Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: COCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
• InChI: InChI=1S/C28H31F6N7O/c1-42-18-17-39-13-15-41(16-14-39)26-37-23-9-12-40(25-22(28(32,33)34)3-2-10-35-25)11-8-21(23)24(38-26)36-20-6-4-19(5-7-20)27(29,30)31/h2-7,10H,8-9,11-18H2,1H3,(H,36,37,38)
• InChIKey: NPICNXRKKUTWHW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)piperazin-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-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 53316590) is 2-[4-(2-methoxyethyl)piperazin-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-[4-(2-methoxyethyl)piperazin-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-[4-(2-methoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is COCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1.

What is the InChIKey of 2-[4-(2-methoxyethyl)piperazin-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 NPICNXRKKUTWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N7O/c1-42-18-17-39-13-15-41(16-14-39)26-37-23-9-12-40(25-22(28(32,33)34)3-2-10-35-25)11-8-21(23)24(38-26)36-20-6-4-19(5-7-20)27(29,30)31/h2-7,10H,8-9,11-18H2,1H3,(H,36,37,38).

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

2-[4-(2-methoxyethyl)piperazin-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 595.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyethyl)piperazin-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 53316590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).