2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C29H33F3N6O — CID 24782639

About 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782639) has the molecular formula C29H33F3N6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 24782639
• Molecular Formula: C29H33F3N6O
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: CC(Oc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CC1
• InChI: InChI=1S/C29H33F3N6O/c1-18(19-7-8-19)39-28-35-24-12-16-38(27-23(29(30,31)32)6-3-13-33-27)15-11-22(24)26(36-28)34-21-10-9-20-5-4-14-37(2)25(20)17-21/h3,6,9-10,13,17-19H,4-5,7-8,11-12,14-16H2,1-2H3,(H,34,35,36)
• InChIKey: SAOXCZNWKZLAGT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782639) is 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(Oc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CC1.

What is the InChIKey of 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is SAOXCZNWKZLAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O/c1-18(19-7-8-19)39-28-35-24-12-16-38(27-23(29(30,31)32)6-3-13-33-27)15-11-22(24)26(36-28)34-21-10-9-20-5-4-14-37(2)25(20)17-21/h3,6,9-10,13,17-19H,4-5,7-8,11-12,14-16H2,1-2H3,(H,34,35,36).

What are the key properties of 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 538.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylethoxy)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24782639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).