4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

C22H30N8O3 — CID 86713607

IUPAC4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2[N+](=O)[O-])nc1N1CCNCC1
InChIInChI=1S/C22H30N8O3/c1-15-14-24-22(27-20(15)29-11-7-23-8-12-29)26-18-4-3-16(13-19(18)30(32)33)21(31)25-17-5-9-28(2)10-6-17/h3-4,13-14,17,23H,5-12H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyUBBUMDINYBWQBO-UHFFFAOYSA-N
MW454.54 g/mol
LogP1.67
Rot. Bonds6

About 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 86713607) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID86713607
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Name4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2[N+](=O)[O-])nc1N1CCNCC1
InChIInChI=1S/C22H30N8O3/c1-15-14-24-22(27-20(15)29-11-7-23-8-12-29)26-18-4-3-16(13-19(18)30(32)33)21(31)25-17-5-9-28(2)10-6-17/h3-4,13-14,17,23H,5-12H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyUBBUMDINYBWQBO-UHFFFAOYSA-N
XLogP1.67
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 51.67
H-Bond Donors ≤ 53
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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Related Compounds

4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129046572
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (CID 86713607) is 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2[N+](=O)[O-])nc1N1CCNCC1.
What is the InChIKey of 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is UBBUMDINYBWQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-15-14-24-22(27-20(15)29-11-7-23-8-12-29)26-18-4-3-16(13-19(18)30(32)33)21(31)25-17-5-9-28(2)10-6-17/h3-4,13-14,17,23H,5-12H2,1-2H3,(H,25,31)(H,24,26,27).
What are the key properties of 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 454.54 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 86713607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).