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

C70H74Cl2N16O6 — CID 167576554

IUPACN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn(C3CC3)c3ccccc23)n1.O=C(Cl)CCCl
InChIInChI=1S/C35H36N8O3.C32H34N8O2.C3H4Cl2O/c1-4-32(44)38-27-13-28(31(45-3)14-30(27)42-18-21-16-41(2)17-22(21)19-42)39-35-37-15-25(34-36-11-12-46-34)33(40-35)26-20-43(23-9-10-23)29-8-6-5-7-24(26)29;1-38-14-19-16-39(17-20(19)15-38)28-12-29(41-2)26(11-25(28)33)36-32-35-13-23(31-34-9-10-42-31)30(37-32)24-18-40(21-7-8-21)27-6-4-3-5-22(24)27;4-2-1-3(5)6/h4-8,11-15,20-23H,1,9-10,16-19H2,2-3H3,(H,38,44)(H,37,39,40);3-6,9-13,18-21H,7-8,14-17,33H2,1-2H3,(H,35,36,37);1-2H2/t21-,22+;19-,20+;
InChIKeyGPORLAPNAXANMS-BXMZOFFBSA-N
MW1306.37 g/mol
LogP12.76
Rot. Bonds18

About 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

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 (PubChem CID 167576554) has the molecular formula C70H74Cl2N16O6 and a molecular weight of 1306.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167576554
Molecular FormulaC70H74Cl2N16O6
Molecular Weight1306.37 g/mol
Exact Mass1304.54
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn(C3CC3)c3ccccc23)n1.O=C(Cl)CCCl
InChIInChI=1S/C35H36N8O3.C32H34N8O2.C3H4Cl2O/c1-4-32(44)38-27-13-28(31(45-3)14-30(27)42-18-21-16-41(2)17-22(21)19-42)39-35-37-15-25(34-36-11-12-46-34)33(40-35)26-20-43(23-9-10-23)29-8-6-5-7-24(26)29;1-38-14-19-16-39(17-20(19)15-38)28-12-29(41-2)26(11-25(28)33)36-32-35-13-23(31-34-9-10-42-31)30(37-32)24-18-40(21-7-8-21)27-6-4-3-5-22(24)27;4-2-1-3(5)6/h4-8,11-15,20-23H,1,9-10,16-19H2,2-3H3,(H,38,44)(H,37,39,40);3-6,9-13,18-21H,7-8,14-17,33H2,1-2H3,(H,35,36,37);1-2H2/t21-,22+;19-,20+;
InChIKeyGPORLAPNAXANMS-BXMZOFFBSA-N
XLogP12.76
TPSA241.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.37
LogP ≤ 512.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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-[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
2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;3-chloropropanoyl chloride;N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;N,N',N'-trimethylethane-1,2-diamine
CID 167582525
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-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn(C3CC3)c3ccccc23)n1.O=C(Cl)CCCl.
What is the InChIKey of 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?
The InChIKey is GPORLAPNAXANMS-BXMZOFFBSA-N. The full InChI is InChI=1S/C35H36N8O3.C32H34N8O2.C3H4Cl2O/c1-4-32(44)38-27-13-28(31(45-3)14-30(27)42-18-21-16-41(2)17-22(21)19-42)39-35-37-15-25(34-36-11-12-46-34)33(40-35)26-20-43(23-9-10-23)29-8-6-5-7-24(26)29;1-38-14-19-16-39(17-20(19)15-38)28-12-29(41-2)26(11-25(28)33)36-32-35-13-23(31-34-9-10-42-31)30(37-32)24-18-40(21-7-8-21)27-6-4-3-5-22(24)27;4-2-1-3(5)6/h4-8,11-15,20-23H,1,9-10,16-19H2,2-3H3,(H,38,44)(H,37,39,40);3-6,9-13,18-21H,7-8,14-17,33H2,1-2H3,(H,35,36,37);1-2H2/t21-,22+;19-,20+;.
What are the key properties of 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?
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 has a molecular weight of 1306.37 g/mol, XLogP of 12.76, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167576554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).