3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile

C25H28N8O — CID 130205760

IUPAC3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3c(C#N)cccc23)n1
InChIInChI=1S/C25H28N8O/c1-32(2)10-11-33(3)22-13-23(34-4)21(12-19(22)27)31-25-28-9-8-20(30-25)18-15-29-24-16(14-26)6-5-7-17(18)24/h5-9,12-13,15,29H,10-11,27H2,1-4H3,(H,28,30,31)
InChIKeyPRSXCQIQBBJIFA-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.83
Rot. Bonds8

About 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile

3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile (PubChem CID 130205760) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
PubChem CID130205760
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3c(C#N)cccc23)n1
InChIInChI=1S/C25H28N8O/c1-32(2)10-11-33(3)22-13-23(34-4)21(12-19(22)27)31-25-28-9-8-20(30-25)18-15-29-24-16(14-26)6-5-7-17(18)24/h5-9,12-13,15,29H,10-11,27H2,1-4H3,(H,28,30,31)
InChIKeyPRSXCQIQBBJIFA-UHFFFAOYSA-N
XLogP3.83
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313
1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647
N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 130340112
4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 122666864
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
CID 130217940
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 129180300
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 122697849
1-N-[2-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The IUPAC name of 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile (CID 130205760) is 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c[nH]c3c(C#N)cccc23)n1.
What is the InChIKey of 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The InChIKey is PRSXCQIQBBJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-32(2)10-11-33(3)22-13-23(34-4)21(12-19(22)27)31-25-28-9-8-20(30-25)18-15-29-24-16(14-26)6-5-7-17(18)24/h5-9,12-13,15,29H,10-11,27H2,1-4H3,(H,28,30,31).
What are the key properties of 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile?
3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile is sourced from PubChem (CID 130205760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).