2-N-[2-(dimethylamino)ethyl]-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

C26H29F6N7 — CID 53321780

About 2-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 53321780) has the molecular formula C26H29F6N7 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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: 53321780
• Molecular Formula: C26H29F6N7
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-N-[2-(dimethylamino)ethyl]-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(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C26H29F6N7/c1-37(2)15-16-38(3)24-35-21-11-14-39(23-20(26(30,31)32)5-4-12-33-23)13-10-19(21)22(36-24)34-18-8-6-17(7-9-18)25(27,28)29/h4-9,12H,10-11,13-16H2,1-3H3,(H,34,35,36)
• InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 53321780) is 2-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-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 LXGUQYLBTQNGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N7/c1-37(2)15-16-38(3)24-35-21-11-14-39(23-20(26(30,31)32)5-4-12-33-23)13-10-19(21)22(36-24)34-18-8-6-17(7-9-18)25(27,28)29/h4-9,12H,10-11,13-16H2,1-3H3,(H,34,35,36).

What are the key properties of 2-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 553.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(dimethylamino)ethyl]-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 53321780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).