N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide

C34H44N8O3 — CID 146249115

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide (PubChem CID 146249115) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide
• PubChem CID: 146249115
• Molecular Formula: C34H44N8O3
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.35
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide
• SMILES: C=CC(=O)N1CCC(N(CC)c2cc(-c3cc(N4CCC(C)NC4)ncn3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)C1
• InChI: InChI=1S/C34H44N8O3/c1-7-32(43)40-12-10-26(18-40)42(8-2)30-15-25(29-16-31(37-19-36-29)41-11-9-22(4)38-20-41)14-27(24(30)6)33(44)35-17-28-21(3)13-23(5)39-34(28)45/h7,13-16,19,22,26,38H,1,8-12,17-18,20H2,2-6H3,(H,35,44)(H,39,45)
• InChIKey: WYSUSNGNWZRALC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide (CID 146249115) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide is C=CC(=O)N1CCC(N(CC)c2cc(-c3cc(N4CCC(C)NC4)ncn3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)C1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide?

The InChIKey is WYSUSNGNWZRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-7-32(43)40-12-10-26(18-40)42(8-2)30-15-25(29-16-31(37-19-36-29)41-11-9-22(4)38-20-41)14-27(24(30)6)33(44)35-17-28-21(3)13-23(5)39-34(28)45/h7,13-16,19,22,26,38H,1,8-12,17-18,20H2,2-6H3,(H,35,44)(H,39,45).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide has a molecular weight of 612.78 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[6-(4-methyl-1,3-diazinan-1-yl)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 146249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).