N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C64H66F6N16O2 — CID 87756883

IUPACN-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/2C32H33F3N8O/c2*1-4-42(5-2)16-15-36-28-19-29(38-20-37-28)43-27-12-7-6-11-25(27)40-31(43)41-26-18-24(14-13-21(26)3)39-30(44)22-9-8-10-23(17-22)32(33,34)35/h2*6-14,17-20H,4-5,15-16H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyIIKXYRFJQLQLJX-UHFFFAOYSA-N
MW1205.33 g/mol
LogP13.78
Rot. Bonds22

About N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87756883) has the molecular formula C64H66F6N16O2 and a molecular weight of 1205.33 g/mol. Its IUPAC name is N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID87756883
Molecular FormulaC64H66F6N16O2
Molecular Weight1205.33 g/mol
Exact Mass1204.55
IUPAC NameN-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/2C32H33F3N8O/c2*1-4-42(5-2)16-15-36-28-19-29(38-20-37-28)43-27-12-7-6-11-25(27)40-31(43)41-26-18-24(14-13-21(26)3)39-30(44)22-9-8-10-23(17-22)32(33,34)35/h2*6-14,17-20H,4-5,15-16H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyIIKXYRFJQLQLJX-UHFFFAOYSA-N
XLogP13.78
TPSA200.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.33
LogP ≤ 513.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

Purfalcamine
CID 24762166
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
Bms-212122
CID 9853566
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide
CID 10771201
9-[4-[5-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 10771297
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720457
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-purin-9-ylethenyl]benzamide
CID 44221929
3-[5-amino-6-(1-methyl-7-piperazin-1-ylbenzimidazol-2-yl)pyrazin-2-yl]-N,N-dimethylbenzamide
CID 127047442
3-[5-amino-6-[1-methyl-7-[(3S)-3-methylpiperazin-1-yl]benzimidazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 127047443
Wmc 26
CID 457879

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 87756883) is N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.
What is the InChIKey of N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IIKXYRFJQLQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33F3N8O/c2*1-4-42(5-2)16-15-36-28-19-29(38-20-37-28)43-27-12-7-6-11-25(27)40-31(43)41-26-18-24(14-13-21(26)3)39-30(44)22-9-8-10-23(17-22)32(33,34)35/h2*6-14,17-20H,4-5,15-16H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38).
What are the key properties of N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1205.33 g/mol, XLogP of 13.78, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-[2-(diethylamino)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87756883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).