N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide

C32H41N7O4 — CID 137245006

About N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide

N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide (PubChem CID 137245006) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide
• PubChem CID: 137245006
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide
• SMILES: CCC(=O)N(c1cc(C(=O)NCc2c(C)nc(C)[nH]c2=O)cc(-c2ccc(N3CCN(C)CC3)nc2)c1)C1CCOCC1
• InChI: InChI=1S/C32H41N7O4/c1-5-30(40)39(26-8-14-43-15-9-26)27-17-24(23-6-7-29(33-19-23)38-12-10-37(4)11-13-38)16-25(18-27)31(41)34-20-28-21(2)35-22(3)36-32(28)42/h6-7,16-19,26H,5,8-15,20H2,1-4H3,(H,34,41)(H,35,36,42)
• InChIKey: MCNAFEUMJJIEBU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide (CID 137245006) is N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide.

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

The canonical SMILES for N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide is CCC(=O)N(c1cc(C(=O)NCc2c(C)nc(C)[nH]c2=O)cc(-c2ccc(N3CCN(C)CC3)nc2)c1)C1CCOCC1.

What is the InChIKey of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide?

The InChIKey is MCNAFEUMJJIEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-5-30(40)39(26-8-14-43-15-9-26)27-17-24(23-6-7-29(33-19-23)38-12-10-37(4)11-13-38)16-25(18-27)31(41)34-20-28-21(2)35-22(3)36-32(28)42/h6-7,16-19,26H,5,8-15,20H2,1-4H3,(H,34,41)(H,35,36,42).

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

N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide has a molecular weight of 587.73 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide is sourced from PubChem (CID 137245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).