4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid

C35H36N8O3 — CID 42613030

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)c1cccnc1
InChIInChI=1S/C29H31N7O.C6H5NO2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;8-6(9)5-2-1-3-7-4-5/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H,(H,8,9)
InChIKeyDSQHIDAPSRTCSO-UHFFFAOYSA-N
MW616.73 g/mol
LogP5.37
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid (PubChem CID 42613030) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid
PubChem CID42613030
Molecular FormulaC35H36N8O3
Molecular Weight616.73 g/mol
Exact Mass616.29
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)c1cccnc1
InChIInChI=1S/C29H31N7O.C6H5NO2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;8-6(9)5-2-1-3-7-4-5/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H,(H,8,9)
InChIKeyDSQHIDAPSRTCSO-UHFFFAOYSA-N
XLogP5.37
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid (CID 42613030) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)c1cccnc1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid?
The InChIKey is DSQHIDAPSRTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C6H5NO2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;8-6(9)5-2-1-3-7-4-5/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H,(H,8,9).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid has a molecular weight of 616.73 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;pyridine-3-carboxylic acid is sourced from PubChem (CID 42613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).