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

C33H37N7O4 — CID 167008649

IUPACpropan-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
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1
InChIInChI=1S/C33H37N7O4/c1-6-30(41)36-26-11-27(29(43-5)12-28(26)40-17-20-15-39(4)16-21(20)18-40)37-33-35-14-24(32(42)44-19(2)3)31(38-33)23-13-34-25-10-8-7-9-22(23)25/h6-14,19-21,34H,1,15-18H2,2-5H3,(H,36,41)(H,35,37,38)
InChIKeyWFNLLHGNPHVTHK-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.06
Rot. Bonds9

About 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

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 (PubChem CID 167008649) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID167008649
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Namepropan-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
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1
InChIInChI=1S/C33H37N7O4/c1-6-30(41)36-26-11-27(29(43-5)12-28(26)40-17-20-15-39(4)16-21(20)18-40)37-33-35-14-24(32(42)44-19(2)3)31(38-33)23-13-34-25-10-8-7-9-22(23)25/h6-14,19-21,34H,1,15-18H2,2-5H3,(H,36,41)(H,35,37,38)
InChIKeyWFNLLHGNPHVTHK-UHFFFAOYSA-N
XLogP5.06
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate
CID 155324270
propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324165
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 155176447
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-dimethylphosphorylpyrimidin-2-yl]amino]-4-methoxy-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]prop-2-enamide
CID 167008371
[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
CID 168741185
N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine
CID 167619819
propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155324257
N-[5-[[4-(1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide
CID 129189118
methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 162058477
propan-2-yl 2-[2-methoxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 130208498
N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[4-(1-cyclopropylindol-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[4-(1-cyclopropylindol-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine;3-chloropropanoyl chloride
CID 167576554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1.
What is the InChIKey of 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?
The InChIKey is WFNLLHGNPHVTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-6-30(41)36-26-11-27(29(43-5)12-28(26)40-17-20-15-39(4)16-21(20)18-40)37-33-35-14-24(32(42)44-19(2)3)31(38-33)23-13-34-25-10-8-7-9-22(23)25/h6-14,19-21,34H,1,15-18H2,2-5H3,(H,36,41)(H,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 595.70 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167008649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).