4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C39H40N6O4Si — CID 70678527

IUPAC4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nccc(N)n3)cc2)ccc1C(=O)[O-]
InChIInChI=1S/C39H40N6O4Si/c1-44(2)27-12-15-30-33(20-27)50(5,6)34-21-28(45(3)4)13-16-31(34)36(30)32-19-26(11-14-29(32)38(47)48)37(46)42-22-24-7-9-25(10-8-24)23-49-39-41-18-17-35(40)43-39/h7-21H,22-23H2,1-6H3,(H3-,40,41,42,43,46,47,48)
InChIKeySFODESMKOQOSAM-UHFFFAOYSA-N
MW684.87 g/mol
LogP3.48
Rot. Bonds9

About 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 70678527) has the molecular formula C39H40N6O4Si and a molecular weight of 684.87 g/mol. Its IUPAC name is 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

Compound Name4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
PubChem CID70678527
Molecular FormulaC39H40N6O4Si
Molecular Weight684.87 g/mol
Exact Mass684.29
IUPAC Name4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nccc(N)n3)cc2)ccc1C(=O)[O-]
InChIInChI=1S/C39H40N6O4Si/c1-44(2)27-12-15-30-33(20-27)50(5,6)34-21-28(45(3)4)13-16-31(34)36(30)32-19-26(11-14-29(32)38(47)48)37(46)42-22-24-7-9-25(10-8-24)23-49-39-41-18-17-35(40)43-39/h7-21H,22-23H2,1-6H3,(H3-,40,41,42,43,46,47,48)
InChIKeySFODESMKOQOSAM-UHFFFAOYSA-N
XLogP3.48
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.87
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955
Methyl 1-(N-((4''-(dimethylamino)-[1,1''-biphenyl]-4-yl)methyl) cyclohexanecarboxamido)isoquinoline-6-carboxylate
CID 126718528
Methyl 1-(N-(4-(indolin-5-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718830
Benzoic acid, 4-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester
CID 3060253
Methyl 1-(N-((4''-(dimethylamino)-[1,1''-biphenyl]-4-yl) methyl)pivalamido)isoquinoline-6-carboxylate
CID 126718527
4-((4-(((2-Amino-6-(trifluoromethyl)pyrimidin-4-yl)oxy)methyl)-2-fluorobenzyl)carbamoyl)-2-(7-(dimethylamino)-3-(dimethyliminio)-5,5-dimethyl-3,5-dihydrodibenzo[b,e]silin-10-yl)benzoate
CID 178253303
4-((4-(((2-Amino-6-chloropyrimidin-4-yl)oxy)methyl)-2-fluorobenzyl)carbamoyl)-2-(7-(dimethylamino)-3-(dimethyliminio)-5,5-dimethyl-3,5-dihydrodibenzo[b,e]silin-10-yl)benzoate
CID 178253308
Benzyl 4-(4-((2-(4-(ethoxycarbonyl)phenyl)pyrimidin-4-yl)amino)phenyl)piperazine-1-carboxylate
CID 129245160
Methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate
CID 11191597
Methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
CID 11706043
Butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate
CID 59208082
methyl 2-[4-[1-[3-[(2,2-difluorocyclopropanecarbonyl)amino]-4-methyl-N-pyridin-2-ylanilino]ethyl]phenyl]-4-methylbenzoate
CID 67378594

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The IUPAC name of 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 70678527) is 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.
What is the SMILES notation for 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The canonical SMILES for 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nccc(N)n3)cc2)ccc1C(=O)[O-].
What is the InChIKey of 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The InChIKey is SFODESMKOQOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O4Si/c1-44(2)27-12-15-30-33(20-27)50(5,6)34-21-28(45(3)4)13-16-31(34)36(30)32-19-26(11-14-29(32)38(47)48)37(46)42-22-24-7-9-25(10-8-24)23-49-39-41-18-17-35(40)43-39/h7-21H,22-23H2,1-6H3,(H3-,40,41,42,43,46,47,48).
What are the key properties of 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 684.87 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 70678527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).