4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide

C29H30N8O3 — CID 10007424

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N8O3/c1-20-5-8-24(17-26(20)34-29-31-11-9-25(33-29)22-4-3-10-30-18-22)32-28(38)21-6-7-23(27(16-21)37(39)40)19-36-14-12-35(2)13-15-36/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyHJHDSGUMDNJQMH-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.50
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide (PubChem CID 10007424) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
PubChem CID10007424
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N8O3/c1-20-5-8-24(17-26(20)34-29-31-11-9-25(33-29)22-4-3-10-30-18-22)32-28(38)21-6-7-23(27(16-21)37(39)40)19-36-14-12-35(2)13-15-36/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,38)(H,31,33,34)
InChIKeyHJHDSGUMDNJQMH-UHFFFAOYSA-N
XLogP4.50
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-3-nitrobenzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide (CID 10007424) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c([N+](=O)[O-])c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is HJHDSGUMDNJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-20-5-8-24(17-26(20)34-29-31-11-9-25(33-29)22-4-3-10-30-18-22)32-28(38)21-6-7-23(27(16-21)37(39)40)19-36-14-12-35(2)13-15-36/h3-11,16-18H,12-15,19H2,1-2H3,(H,32,38)(H,31,33,34).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 538.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 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]-3-nitrobenzamide is sourced from PubChem (CID 10007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).