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

C34H40N7O3P — CID 167008371

IUPACN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(P(C)(C)=O)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1
InChIInChI=1S/C34H40N7O3P/c1-6-32(42)36-26-13-27(30(44-3)14-29(26)40-18-21-16-39(2)17-22(21)19-40)37-34-35-15-31(45(4,5)43)33(38-34)25-20-41(23-11-12-23)28-10-8-7-9-24(25)28/h6-10,13-15,20-23H,1,11-12,16-19H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyYSCLJUYZHMMGHZ-UHFFFAOYSA-N
MW625.71 g/mol
LogP5.56
Rot. Bonds9

About 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

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 (PubChem CID 167008371) has the molecular formula C34H40N7O3P and a molecular weight of 625.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167008371
Molecular FormulaC34H40N7O3P
Molecular Weight625.71 g/mol
Exact Mass625.29
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(P(C)(C)=O)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1
InChIInChI=1S/C34H40N7O3P/c1-6-32(42)36-26-13-27(30(44-3)14-29(26)40-18-21-16-39(2)17-22(21)19-40)37-34-35-15-31(45(4,5)43)33(38-34)25-20-41(23-11-12-23)28-10-8-7-9-24(25)28/h6-10,13-15,20-23H,1,11-12,16-19H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyYSCLJUYZHMMGHZ-UHFFFAOYSA-N
XLogP5.56
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155324183
[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
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
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 153343455
(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
CID 167434893
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
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide
CID 162676308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc(P(C)(C)=O)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC2CN(C)CC2C1.
What is the InChIKey of 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?
The InChIKey is YSCLJUYZHMMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N7O3P/c1-6-32(42)36-26-13-27(30(44-3)14-29(26)40-18-21-16-39(2)17-22(21)19-40)37-34-35-15-31(45(4,5)43)33(38-34)25-20-41(23-11-12-23)28-10-8-7-9-24(25)28/h6-10,13-15,20-23H,1,11-12,16-19H2,2-5H3,(H,36,42)(H,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 625.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167008371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).