N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C34H33F3N8O2 — CID 11578251

IUPACN-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(CCN3CCOCC3)cc2)ncn1
InChIInChI=1S/C34H33F3N8O2/c1-23-5-8-28(42-32(46)25-3-2-4-26(19-25)34(35,36)37)20-29(23)43-33-38-12-14-45(33)31-21-30(39-22-40-31)41-27-9-6-24(7-10-27)11-13-44-15-17-47-18-16-44/h2-10,12,14,19-22H,11,13,15-18H2,1H3,(H,38,43)(H,42,46)(H,39,40,41)
InChIKeyNNUMQKQGEWCKNY-UHFFFAOYSA-N
MW642.69 g/mol
LogP6.60
Rot. Bonds10

About N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11578251) has the molecular formula C34H33F3N8O2 and a molecular weight of 642.69 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11578251
Molecular FormulaC34H33F3N8O2
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC NameN-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(CCN3CCOCC3)cc2)ncn1
InChIInChI=1S/C34H33F3N8O2/c1-23-5-8-28(42-32(46)25-3-2-4-26(19-25)34(35,36)37)20-29(23)43-33-38-12-14-45(33)31-21-30(39-22-40-31)41-27-9-6-24(7-10-27)11-13-44-15-17-47-18-16-44/h2-10,12,14,19-22H,11,13,15-18H2,1H3,(H,38,43)(H,42,46)(H,39,40,41)
InChIKeyNNUMQKQGEWCKNY-UHFFFAOYSA-N
XLogP6.60
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 56.60
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-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11578251) is N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(CCN3CCOCC3)cc2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NNUMQKQGEWCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O2/c1-23-5-8-28(42-32(46)25-3-2-4-26(19-25)34(35,36)37)20-29(23)43-33-38-12-14-45(33)31-21-30(39-22-40-31)41-27-9-6-24(7-10-27)11-13-44-15-17-47-18-16-44/h2-10,12,14,19-22H,11,13,15-18H2,1H3,(H,38,43)(H,42,46)(H,39,40,41).
What are the key properties of N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 642.69 g/mol, XLogP of 6.60, 10 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-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11578251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).