N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C34H36F3N9O2 — CID 151638144

IUPACN-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)[nH]c(=O)n1
InChIInChI=1S/C34H36F3N9O2/c1-22-11-12-25(39-31(47)23-7-5-8-24(19-23)34(35,36)37)20-27(22)41-32-40-26-9-3-4-10-28(26)46(32)30-21-29(42-33(48)43-30)38-13-6-14-45-17-15-44(2)16-18-45/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,39,47)(H,40,41)(H2,38,42,43,48)
InChIKeyQRYHXTPONFIEIG-UHFFFAOYSA-N
MW659.72 g/mol
LogP5.48
Rot. Bonds10

About N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 151638144) has the molecular formula C34H36F3N9O2 and a molecular weight of 659.72 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID151638144
Molecular FormulaC34H36F3N9O2
Molecular Weight659.72 g/mol
Exact Mass659.29
IUPAC NameN-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)[nH]c(=O)n1
InChIInChI=1S/C34H36F3N9O2/c1-22-11-12-25(39-31(47)23-7-5-8-24(19-23)34(35,36)37)20-27(22)41-32-40-26-9-3-4-10-28(26)46(32)30-21-29(42-33(48)43-30)38-13-6-14-45-17-15-44(2)16-18-45/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,39,47)(H,40,41)(H2,38,42,43,48)
InChIKeyQRYHXTPONFIEIG-UHFFFAOYSA-N
XLogP5.48
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 151638144) is N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)[nH]c(=O)n1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QRYHXTPONFIEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N9O2/c1-22-11-12-25(39-31(47)23-7-5-8-24(19-23)34(35,36)37)20-27(22)41-32-40-26-9-3-4-10-28(26)46(32)30-21-29(42-33(48)43-30)38-13-6-14-45-17-15-44(2)16-18-45/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,39,47)(H,40,41)(H2,38,42,43,48).
What are the key properties of N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 659.72 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 151638144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).