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

C32H33F3N8O — CID 15949975

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
InChIInChI=1S/C32H33F3N8O/c1-4-42(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/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyREDBMKRPRFVCHI-UHFFFAOYSA-N
MW602.67 g/mol
LogP6.89
Rot. Bonds11

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 15949975) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 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 CID15949975
Molecular FormulaC32H33F3N8O
Molecular Weight602.67 g/mol
Exact Mass602.27
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
InChIInChI=1S/C32H33F3N8O/c1-4-42(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/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyREDBMKRPRFVCHI-UHFFFAOYSA-N
XLogP6.89
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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 15949975) 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.
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 REDBMKRPRFVCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O/c1-4-42(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/h6-14,17-20H,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 602.67 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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 15949975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).