N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide

C38H38N6O5 — CID 145124412

IUPACN-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)nc3cnc(Nc4c(C)cccc4NC(=O)C=C)cc32)cc1
InChIInChI=1S/C38H38N6O5/c1-8-33(45)40-26-15-13-25(14-16-26)17-18-44-29-19-32(43-36-22(3)11-10-12-27(36)41-34(46)9-2)39-21-28(29)42-37(38(44)47)35-23(4)30(48-6)20-31(49-7)24(35)5/h8-16,19-21H,1-2,17-18H2,3-7H3,(H,39,43)(H,40,45)(H,41,46)
InChIKeyLRWOXZCCKTXVIE-UHFFFAOYSA-N
MW658.76 g/mol
LogP6.64
Rot. Bonds12

About N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide

N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 145124412) has the molecular formula C38H38N6O5 and a molecular weight of 658.76 g/mol. Its IUPAC name is N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide
PubChem CID145124412
Molecular FormulaC38H38N6O5
Molecular Weight658.76 g/mol
Exact Mass658.29
IUPAC NameN-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)nc3cnc(Nc4c(C)cccc4NC(=O)C=C)cc32)cc1
InChIInChI=1S/C38H38N6O5/c1-8-33(45)40-26-15-13-25(14-16-26)17-18-44-29-19-32(43-36-22(3)11-10-12-27(36)41-34(46)9-2)39-21-28(29)42-37(38(44)47)35-23(4)30(48-6)20-31(49-7)24(35)5/h8-16,19-21H,1-2,17-18H2,3-7H3,(H,39,43)(H,40,45)(H,41,46)
InChIKeyLRWOXZCCKTXVIE-UHFFFAOYSA-N
XLogP6.64
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]prop-2-enamide
CID 137289318
N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
CID 174350399
N-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-methyl-6-(prop-2-enoylamino)anilino]-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide
CID 155058518
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 167483254
N-[2-[(6-aminopyrimidin-4-yl)amino]-3-methylphenyl]prop-2-enamide
CID 118029225
N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
CID 142381122
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
CID 139451130
N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide
CID 148640236
N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
CID 86292512
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 161494322
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 151893556

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide (CID 145124412) is N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)nc3cnc(Nc4c(C)cccc4NC(=O)C=C)cc32)cc1.
What is the InChIKey of N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide?
The InChIKey is LRWOXZCCKTXVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O5/c1-8-33(45)40-26-15-13-25(14-16-26)17-18-44-29-19-32(43-36-22(3)11-10-12-27(36)41-34(46)9-2)39-21-28(29)42-37(38(44)47)35-23(4)30(48-6)20-31(49-7)24(35)5/h8-16,19-21H,1-2,17-18H2,3-7H3,(H,39,43)(H,40,45)(H,41,46).
What are the key properties of N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide?
N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 658.76 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(3,5-dimethoxy-2,6-dimethylphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxopyrido[3,4-b]pyrazin-1-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 145124412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).