2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C28H31F6N7 — CID 53320373

About 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 53320373) has the molecular formula C28H31F6N7 and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• PubChem CID: 53320373
• Molecular Formula: C28H31F6N7
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• SMILES: CN1CCCC(N(C)c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
• InChI: InChI=1S/C28H31F6N7/c1-39-14-4-5-20(17-39)40(2)26-37-23-12-16-41(25-22(28(32,33)34)6-3-13-35-25)15-11-21(23)24(38-26)36-19-9-7-18(8-10-19)27(29,30)31/h3,6-10,13,20H,4-5,11-12,14-17H2,1-2H3,(H,36,37,38)
• InChIKey: GBYAZONQWPEDEC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 53320373) is 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

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

The canonical SMILES for 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN1CCCC(N(C)c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.

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

The InChIKey is GBYAZONQWPEDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N7/c1-39-14-4-5-20(17-39)40(2)26-37-23-12-16-41(25-22(28(32,33)34)6-3-13-35-25)15-11-21(23)24(38-26)36-19-9-7-18(8-10-19)27(29,30)31/h3,6-10,13,20H,4-5,11-12,14-17H2,1-2H3,(H,36,37,38).

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

2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 579.59 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 53320373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).