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

C33H34F3N9O — CID 15949974

IUPACN-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIInChI=1S/C33H34F3N9O/c1-22-10-11-25(40-31(46)23-6-5-7-24(18-23)33(34,35)36)19-27(22)42-32-41-26-8-3-4-9-28(26)45(32)30-20-29(38-21-39-30)37-12-13-44-16-14-43(2)15-17-44/h3-11,18-21H,12-17H2,1-2H3,(H,40,46)(H,41,42)(H,37,38,39)
InChIKeyDUSWCXDALWVDSK-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.80
Rot. Bonds9

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

N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15949974) has the molecular formula C33H34F3N9O and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID15949974
Molecular FormulaC33H34F3N9O
Molecular Weight629.69 g/mol
Exact Mass629.28
IUPAC NameN-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIInChI=1S/C33H34F3N9O/c1-22-10-11-25(40-31(46)23-6-5-7-24(18-23)33(34,35)36)19-27(22)42-32-41-26-8-3-4-9-28(26)45(32)30-20-29(38-21-39-30)37-12-13-44-16-14-43(2)15-17-44/h3-11,18-21H,12-17H2,1-2H3,(H,40,46)(H,41,42)(H,37,38,39)
InChIKeyDUSWCXDALWVDSK-UHFFFAOYSA-N
XLogP5.80
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 15949974) is N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DUSWCXDALWVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O/c1-22-10-11-25(40-31(46)23-6-5-7-24(18-23)33(34,35)36)19-27(22)42-32-41-26-8-3-4-9-28(26)45(32)30-20-29(38-21-39-30)37-12-13-44-16-14-43(2)15-17-44/h3-11,18-21H,12-17H2,1-2H3,(H,40,46)(H,41,42)(H,37,38,39).
What are the key properties of N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 629.69 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15949974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).