benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C35H29F3N7O4S- — CID 86622567

IUPACbenzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S([O-])OCc1ccccc1
InChIInChI=1S/C28H22F3N7O.C7H8O3S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;8-11(9)10-6-7-4-2-1-3-5-7/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-5H,6H2,(H,8,9)/p-1
InChIKeySYABISADRSEAIB-UHFFFAOYSA-M
MW700.72 g/mol
LogP7.35
Rot. Bonds9

About benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 86622567) has the molecular formula C35H29F3N7O4S- and a molecular weight of 700.72 g/mol. Its IUPAC name is benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Namebenzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID86622567
Molecular FormulaC35H29F3N7O4S-
Molecular Weight700.72 g/mol
Exact Mass700.20
IUPAC Namebenzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S([O-])OCc1ccccc1
InChIInChI=1S/C28H22F3N7O.C7H8O3S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;8-11(9)10-6-7-4-2-1-3-5-7/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-5H,6H2,(H,8,9)/p-1
InChIKeySYABISADRSEAIB-UHFFFAOYSA-M
XLogP7.35
TPSA146.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
Nilotinib Hydrochloride Monohydrate
CID 16757572
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
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 49802805
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 58172700
N-[3-fluoro-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71521083
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-2-pyridinyl)amino]benzamide
CID 117707223
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331280
3-[3-(4-Methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
CID 135331282
N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331294

Frequently Asked Questions

What is the IUPAC name of benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 86622567) is benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S([O-])OCc1ccccc1.
What is the InChIKey of benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is SYABISADRSEAIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22F3N7O.C7H8O3S/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;8-11(9)10-6-7-4-2-1-3-5-7/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-5H,6H2,(H,8,9)/p-1.
What are the key properties of benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 700.72 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl sulfite;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 86622567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).