4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile

C28H31N7O2 — CID 155324261

IUPAC4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
SMILESCOc1cc(N(C)CCN(C)C)c(O)cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C28H31N7O2/c1-33(2)11-12-34(3)24-14-26(37-4)22(13-25(24)36)31-28-30-16-18(15-29)27(32-28)21-17-35(19-9-10-19)23-8-6-5-7-20(21)23/h5-8,13-14,16-17,19,36H,9-12H2,1-4H3,(H,30,31,32)
InChIKeyDMQDWAVYFPMUJZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.76
Rot. Bonds9

About 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile

4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile (PubChem CID 155324261) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
PubChem CID155324261
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
SMILESCOc1cc(N(C)CCN(C)C)c(O)cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1
InChIInChI=1S/C28H31N7O2/c1-33(2)11-12-34(3)24-14-26(37-4)22(13-25(24)36)31-28-30-16-18(15-29)27(32-28)21-17-35(19-9-10-19)23-8-6-5-7-20(21)23/h5-8,13-14,16-17,19,36H,9-12H2,1-4H3,(H,30,31,32)
InChIKeyDMQDWAVYFPMUJZ-UHFFFAOYSA-N
XLogP4.76
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269
2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 175727517
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 167008657
N-[5-[[5-cyano-4-(5-cyano-1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(7-cyano-1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5,6-dimethoxyindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoro-6-methoxyindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167653912
N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167690564
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
1-N-[5-bromo-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 155324470
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
4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-7H-furo[3,4-d]pyrimidin-5-one
CID 155680232
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
CID 129206423
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280058
(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
CID 167434872

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile (CID 155324261) is 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile is COc1cc(N(C)CCN(C)C)c(O)cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1.
What is the InChIKey of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile?
The InChIKey is DMQDWAVYFPMUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-33(2)11-12-34(3)24-14-26(37-4)22(13-25(24)36)31-28-30-16-18(15-29)27(32-28)21-17-35(19-9-10-19)23-8-6-5-7-20(21)23/h5-8,13-14,16-17,19,36H,9-12H2,1-4H3,(H,30,31,32).
What are the key properties of 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile?
4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile has a molecular weight of 497.60 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155324261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).