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

C64H62F6N16O2 — CID 87761878

IUPACN-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1
InChIInChI=1S/2C32H31F3N8O/c2*1-21-11-12-24(39-30(44)22-7-6-8-23(17-22)32(33,34)35)18-26(21)41-31-40-25-9-2-3-10-27(25)43(31)29-19-28(37-20-38-29)36-13-16-42-14-4-5-15-42/h2*2-3,6-12,17-20H,4-5,13-16H2,1H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyNDWDCLRYOVPWSP-UHFFFAOYSA-N
MW1201.30 g/mol
LogP13.29
Rot. Bonds18

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

N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87761878) has the molecular formula C64H62F6N16O2 and a molecular weight of 1201.30 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87761878
Molecular FormulaC64H62F6N16O2
Molecular Weight1201.30 g/mol
Exact Mass1200.51
IUPAC NameN-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1
InChIInChI=1S/2C32H31F3N8O/c2*1-21-11-12-24(39-30(44)22-7-6-8-23(17-22)32(33,34)35)18-26(21)41-31-40-25-9-2-3-10-27(25)43(31)29-19-28(37-20-38-29)36-13-16-42-14-4-5-15-42/h2*2-3,6-12,17-20H,4-5,13-16H2,1H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyNDWDCLRYOVPWSP-UHFFFAOYSA-N
XLogP13.29
TPSA200.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.30
LogP ≤ 513.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 11621097
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 15948947
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-methylbenzamide
CID 15949521
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949523
N-(3-(1-(6-(2-hydroxyethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15949889
N-(4-methyl-3-(1-(6-(1-methylpiperidin-4-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949890
N-(4-methyl-3-(1-(6-(2-(4-methylpiperazin-1-yl)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949974
N-(3-(1-(6-(2-(diethylamino)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15949975
N-(4-methyl-3-(1-(6-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949976
N-(3-(1-(6-(4-(diethylamino)butylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15950141

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87761878) is N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCCC2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NDWDCLRYOVPWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H31F3N8O/c2*1-21-11-12-24(39-30(44)22-7-6-8-23(17-22)32(33,34)35)18-26(21)41-31-40-25-9-2-3-10-27(25)43(31)29-19-28(37-20-38-29)36-13-16-42-14-4-5-15-42/h2*2-3,6-12,17-20H,4-5,13-16H2,1H3,(H,39,44)(H,40,41)(H,36,37,38).
What are the key properties of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1201.30 g/mol, XLogP of 13.29, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87761878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).