1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide

C25H30N8O2 — CID 135203794

IUPAC1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2ccc3cc(C(N)=O)ccc32)n1
InChIInChI=1S/C25H30N8O2/c1-31(2)11-12-32(3)21-15-22(35-4)19(14-18(21)26)29-25-28-9-7-23(30-25)33-10-8-16-13-17(24(27)34)5-6-20(16)33/h5-10,13-15H,11-12,26H2,1-4H3,(H2,27,34)(H,28,29,30)
InChIKeyBFIIDNHYJVPSRS-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.85
Rot. Bonds9

About 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide

1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide (PubChem CID 135203794) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
PubChem CID135203794
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2ccc3cc(C(N)=O)ccc32)n1
InChIInChI=1S/C25H30N8O2/c1-31(2)11-12-32(3)21-15-22(35-4)19(14-18(21)26)29-25-28-9-7-23(30-25)33-10-8-16-13-17(24(27)34)5-6-20(16)33/h5-10,13-15H,11-12,26H2,1-4H3,(H2,27,34)(H,28,29,30)
InChIKeyBFIIDNHYJVPSRS-UHFFFAOYSA-N
XLogP2.85
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 153494787
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 163629290
1-N-[2-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide
CID 130197284
(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
CID 126649155
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]-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-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol
CID 145343691
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-3-methylbenzimidazol-2-one
CID 146585951
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
CID 138598835
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 166148449

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide?
The IUPAC name of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide (CID 135203794) is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide?
The canonical SMILES for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-n2ccc3cc(C(N)=O)ccc32)n1.
What is the InChIKey of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide?
The InChIKey is BFIIDNHYJVPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-31(2)11-12-32(3)21-15-22(35-4)19(14-18(21)26)29-25-28-9-7-23(30-25)33-10-8-16-13-17(24(27)34)5-6-20(16)33/h5-10,13-15H,11-12,26H2,1-4H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide?
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide is sourced from PubChem (CID 135203794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).