N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene

C36H44BrF3N6O4 — CID 171498269

IUPACN-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene
SMILESC=CC(C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)CCC(=O)C(N)C(C)C)cc1)CC(C)N(C=O)C2.Cc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C28H38N6O4.C8H6BrF3/c1-7-18(4)30-28-31-23-15-33(16-35)19(5)14-22(23)27(38)34(28)21-10-8-20(9-11-21)26(37)32(6)13-12-24(36)25(29)17(2)3;1-5-2-3-7(9)6(4-5)8(10,11)12/h7-11,16-19,25H,1,12-15,29H2,2-6H3,(H,30,31);2-4H,1H3
InChIKeyOSWMAUFIXLQSSZ-UHFFFAOYSA-N
MW761.68 g/mol
LogP5.91
Rot. Bonds11

About N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene

N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene (PubChem CID 171498269) has the molecular formula C36H44BrF3N6O4 and a molecular weight of 761.68 g/mol. Its IUPAC name is N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene
PubChem CID171498269
Molecular FormulaC36H44BrF3N6O4
Molecular Weight761.68 g/mol
Exact Mass760.26
IUPAC NameN-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene
SMILESC=CC(C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)CCC(=O)C(N)C(C)C)cc1)CC(C)N(C=O)C2.Cc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C28H38N6O4.C8H6BrF3/c1-7-18(4)30-28-31-23-15-33(16-35)19(5)14-22(23)27(38)34(28)21-10-8-20(9-11-21)26(37)32(6)13-12-24(36)25(29)17(2)3;1-5-2-3-7(9)6(4-5)8(10,11)12/h7-11,16-19,25H,1,12-15,29H2,2-6H3,(H,30,31);2-4H,1H3
InChIKeyOSWMAUFIXLQSSZ-UHFFFAOYSA-N
XLogP5.91
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene with MolForge

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Related Compounds

[(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate
CID 171498274
1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate
CID 171468769
N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 171468763
(2R)-2-[[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 174232216
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2R)-but-3-en-2-yl]amino]-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 166535153
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(7-chloro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 171429308
acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate
CID 171498280
7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(but-3-en-2-ylamino)-3-(6-fluoro-1-methylbenzimidazol-5-yl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 171429302
[[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate
CID 163384108
4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 166985970
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 170347119
4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid
CID 174232217

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene (CID 171498269) is N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene is C=CC(C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)CCC(=O)C(N)C(C)C)cc1)CC(C)N(C=O)C2.Cc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene?
The InChIKey is OSWMAUFIXLQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4.C8H6BrF3/c1-7-18(4)30-28-31-23-15-33(16-35)19(5)14-22(23)27(38)34(28)21-10-8-20(9-11-21)26(37)32(6)13-12-24(36)25(29)17(2)3;1-5-2-3-7(9)6(4-5)8(10,11)12/h7-11,16-19,25H,1,12-15,29H2,2-6H3,(H,30,31);2-4H,1H3.
What are the key properties of N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene?
N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene has a molecular weight of 761.68 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-methyl-3-oxohexyl)-4-[2-(but-3-en-2-ylamino)-7-formyl-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide;1-bromo-4-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).