2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one

C27H29F3N6O — CID 67440029

About 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one

2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one (PubChem CID 67440029) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one
• PubChem CID: 67440029
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one
• SMILES: Cc1ncc(C2CCN(C)CC2(C)C)cc1Nc1ncc2c(n1)C1=C(CC=C(C(F)(F)F)C=N1)C(=O)C2
• InChI: InChI=1S/C27H29F3N6O/c1-15-21(9-16(11-31-15)20-7-8-36(4)14-26(20,2)3)34-25-33-12-17-10-22(37)19-6-5-18(27(28,29)30)13-32-24(19)23(17)35-25/h5,9,11-13,20H,6-8,10,14H2,1-4H3,(H,33,34,35)
• InChIKey: WJBYTBWYKKFMJU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 83.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one?

The IUPAC name of 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one (CID 67440029) is 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one.

What is the SMILES notation for 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one?

The canonical SMILES for 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one is Cc1ncc(C2CCN(C)CC2(C)C)cc1Nc1ncc2c(n1)C1=C(CC=C(C(F)(F)F)C=N1)C(=O)C2.

What is the InChIKey of 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one?

The InChIKey is WJBYTBWYKKFMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-15-21(9-16(11-31-15)20-7-8-36(4)14-26(20,2)3)34-25-33-12-17-10-22(37)19-6-5-18(27(28,29)30)13-32-24(19)23(17)35-25/h5,9,11-13,20H,6-8,10,14H2,1-4H3,(H,33,34,35).

What are the key properties of 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one?

2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one has a molecular weight of 510.56 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-i][1]benzazepin-6-one is sourced from PubChem (CID 67440029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).