N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide

C30H41N5O3 — CID 90143660

About N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide

N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide (PubChem CID 90143660) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide.

Molecular Properties

• Compound Name: N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide
• PubChem CID: 90143660
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide
• SMILES: CCN(c1cc(C#CC2CCNCC2)cc(C(=O)NCc2c(C)cc(C)n(N)c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C30H41N5O3/c1-5-34(25-10-14-38-15-11-25)28-18-24(7-6-23-8-12-32-13-9-23)17-26(22(28)4)29(36)33-19-27-20(2)16-21(3)35(31)30(27)37/h16-18,23,25,32H,5,8-15,19,31H2,1-4H3,(H,33,36)
• InChIKey: ZXMDVCIZMKVZBU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide?

The IUPAC name of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide (CID 90143660) is N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide.

What is the SMILES notation for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide?

The canonical SMILES for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide is CCN(c1cc(C#CC2CCNCC2)cc(C(=O)NCc2c(C)cc(C)n(N)c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide?

The InChIKey is ZXMDVCIZMKVZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-5-34(25-10-14-38-15-11-25)28-18-24(7-6-23-8-12-32-13-9-23)17-26(22(28)4)29(36)33-19-27-20(2)16-21(3)35(31)30(27)37/h16-18,23,25,32H,5,8-15,19,31H2,1-4H3,(H,33,36).

What are the key properties of N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide?

N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide has a molecular weight of 519.69 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide is sourced from PubChem (CID 90143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).