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

C26H29ClN6O — CID 68517965

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

9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68517965) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 68517965
• Molecular Formula: C26H29ClN6O
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.21
• IUPAC Name: 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: Cc1ncc(C2CCN(C)CC2(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2
• InChI: InChI=1S/C26H29ClN6O/c1-15-21(9-16(12-28-15)20-7-8-33(4)14-26(20,2)3)31-25-29-13-17-10-23(34)30-22-11-18(27)5-6-19(22)24(17)32-25/h5-6,9,11-13,20H,7-8,10,14H2,1-4H3,(H,30,34)(H,29,31,32)
• InChIKey: ZVTPCKDKNIFOLH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68517965) is 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

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

The canonical SMILES for 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1ncc(C2CCN(C)CC2(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2.

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

The InChIKey is ZVTPCKDKNIFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-15-21(9-16(12-28-15)20-7-8-33(4)14-26(20,2)3)31-25-29-13-17-10-23(34)30-22-11-18(27)5-6-19(22)24(17)32-25/h5-6,9,11-13,20H,7-8,10,14H2,1-4H3,(H,30,34)(H,29,31,32).

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

9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 477.01 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[2-methyl-5-(1,3,3-trimethylpiperidin-4-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68517965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).