1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone

C32H42N8O3 — CID 24768707

IUPAC1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CN)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C32H42N8O3/c1-22-27(7-4-8-29(22)26-6-3-5-25(17-26)18-33)20-35-32-36-21-30(40(42)43)31(37-32)34-19-24-9-11-28(12-10-24)39-15-13-38(14-16-39)23(2)41/h3-8,17,21,24,28H,9-16,18-20,33H2,1-2H3,(H2,34,35,36,37)
InChIKeyGLUIDTWXBGBECF-UHFFFAOYSA-N
MW586.74 g/mol
LogP4.57
Rot. Bonds10

About 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone

1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone (PubChem CID 24768707) has the molecular formula C32H42N8O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone
PubChem CID24768707
Molecular FormulaC32H42N8O3
Molecular Weight586.74 g/mol
Exact Mass586.34
IUPAC Name1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CN)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C32H42N8O3/c1-22-27(7-4-8-29(22)26-6-3-5-25(17-26)18-33)20-35-32-36-21-30(40(42)43)31(37-32)34-19-24-9-11-28(12-10-24)39-15-13-38(14-16-39)23(2)41/h3-8,17,21,24,28H,9-16,18-20,33H2,1-2H3,(H2,34,35,36,37)
InChIKeyGLUIDTWXBGBECF-UHFFFAOYSA-N
XLogP4.57
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone (CID 24768707) is 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCC(CNc3nc(NCc4cccc(-c5cccc(CN)c5)c4C)ncc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?
The InChIKey is GLUIDTWXBGBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O3/c1-22-27(7-4-8-29(22)26-6-3-5-25(17-26)18-33)20-35-32-36-21-30(40(42)43)31(37-32)34-19-24-9-11-28(12-10-24)39-15-13-38(14-16-39)23(2)41/h3-8,17,21,24,28H,9-16,18-20,33H2,1-2H3,(H2,34,35,36,37).
What are the key properties of 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?
1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 586.74 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24768707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).