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

C27H24F6N6O — CID 58972754

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

2-N-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972754) has the molecular formula C27H24F6N6O and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-2-N-methyl-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-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• PubChem CID: 58972754
• Molecular Formula: C27H24F6N6O
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-N-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• SMILES: CN(Cc1ccco1)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C27H24F6N6O/c1-38(16-19-4-3-15-40-19)25-36-22-11-14-39(24-21(27(31,32)33)5-2-12-34-24)13-10-20(22)23(37-25)35-18-8-6-17(7-9-18)26(28,29)30/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,35,36,37)
• InChIKey: SVWMAHMZXGVYGT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-(furan-2-ylmethyl)-2-N-methyl-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-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972754) is 2-N-(furan-2-ylmethyl)-2-N-methyl-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-(furan-2-ylmethyl)-2-N-methyl-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-(furan-2-ylmethyl)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN(Cc1ccco1)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-N-(furan-2-ylmethyl)-2-N-methyl-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 SVWMAHMZXGVYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6O/c1-38(16-19-4-3-15-40-19)25-36-22-11-14-39(24-21(27(31,32)33)5-2-12-34-24)13-10-20(22)23(37-25)35-18-8-6-17(7-9-18)26(28,29)30/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,35,36,37).

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

2-N-(furan-2-ylmethyl)-2-N-methyl-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 562.52 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(furan-2-ylmethyl)-2-N-methyl-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 58972754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).