methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate

C29H32N6O4 — CID 155176447

IUPACmethyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C29H32N6O4/c1-6-26(36)32-23-15-24(25(38-4)14-18(23)10-9-13-35(2)3)33-29-31-17-21(28(37)39-5)27(34-29)20-16-30-22-12-8-7-11-19(20)22/h6-8,11-12,14-17,30H,1,9-10,13H2,2-5H3,(H,32,36)(H,31,33,34)
InChIKeyTUGOPPMPKDBEGB-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.78
Rot. Bonds11

About methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate

methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155176447) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
PubChem CID155176447
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Namemethyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C29H32N6O4/c1-6-26(36)32-23-15-24(25(38-4)14-18(23)10-9-13-35(2)3)33-29-31-17-21(28(37)39-5)27(34-29)20-16-30-22-12-8-7-11-19(20)22/h6-8,11-12,14-17,30H,1,9-10,13H2,2-5H3,(H,32,36)(H,31,33,34)
InChIKeyTUGOPPMPKDBEGB-UHFFFAOYSA-N
XLogP4.78
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-(1H-indol-3-yl)-2-[2-methoxy-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 167008649
propan-2-yl 4-(1H-indol-3-yl)-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 140797253
methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 162058477
(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 171103788
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 121404172
N-[5-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-enamide
CID 73291995
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 155176369
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607766
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
CID 118913189
N,N-dimethylpropan-1-amine;N-[4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-propylphenyl]prop-2-enamide
CID 156713246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (CID 155176447) is methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1CCCN(C)C.
What is the InChIKey of methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is TUGOPPMPKDBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-6-26(36)32-23-15-24(25(38-4)14-18(23)10-9-13-35(2)3)33-29-31-17-21(28(37)39-5)27(34-29)20-16-30-22-12-8-7-11-19(20)22/h6-8,11-12,14-17,30H,1,9-10,13H2,2-5H3,(H,32,36)(H,31,33,34).
What are the key properties of methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155176447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).