1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol

C30H39N9O2 — CID 166973261

IUPAC1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C30H39N9O2/c1-7-26(40)34-20-12-21(25(41-6)13-23(20)38-11-10-19-14-37(5)15-24(19)38)35-28-31-17-32-29(36-28)39-16-30(3,4)27-22(39)9-8-18(2)33-27/h7-9,12-13,17,19,24,26,34,40H,1,10-11,14-16H2,2-6H3,(H,31,32,35,36)/t19-,24+,26?/m1/s1
InChIKeySGODNFBHVORGGV-VONFDHPCSA-N
MW557.70 g/mol
LogP3.81
Rot. Bonds8

About 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol

1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol (PubChem CID 166973261) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol
PubChem CID166973261
Molecular FormulaC30H39N9O2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC Name1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21
InChIInChI=1S/C30H39N9O2/c1-7-26(40)34-20-12-21(25(41-6)13-23(20)38-11-10-19-14-37(5)15-24(19)38)35-28-31-17-32-29(36-28)39-16-30(3,4)27-22(39)9-8-18(2)33-27/h7-9,12-13,17,19,24,26,34,40H,1,10-11,14-16H2,2-6H3,(H,31,32,35,36)/t19-,24+,26?/m1/s1
InChIKeySGODNFBHVORGGV-VONFDHPCSA-N
XLogP3.81
TPSA114.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol with MolForge

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Related Compounds

N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 163911144
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
CID 162728709
N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
CID 139377702
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100362
2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol
CID 147832995
(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434837
4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine
CID 171407889
propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
CID 167451270
propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
CID 171771775
1-[4-methoxy-5-[[4-[2-(methylamino)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)anilino]prop-2-en-1-ol
CID 155322711
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-6-phenyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 166973164
4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine
CID 175505568

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol?
The IUPAC name of 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol (CID 166973261) is 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol?
The canonical SMILES for 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol is C=CC(O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CC[C@@H]2CN(C)C[C@@H]21.
What is the InChIKey of 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol?
The InChIKey is SGODNFBHVORGGV-VONFDHPCSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-7-26(40)34-20-12-21(25(41-6)13-23(20)38-11-10-19-14-37(5)15-24(19)38)35-28-31-17-32-29(36-28)39-16-30(3,4)27-22(39)9-8-18(2)33-27/h7-9,12-13,17,19,24,26,34,40H,1,10-11,14-16H2,2-6H3,(H,31,32,35,36)/t19-,24+,26?/m1/s1.
What are the key properties of 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol?
1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol has a molecular weight of 557.70 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol is sourced from PubChem (CID 166973261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).