1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C24H29FN8O — CID 138649058

IUPAC1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3c(cnn3C)c2)n1
InChIInChI=1S/C24H29FN8O/c1-31(2)8-9-32(3)21-13-22(34-5)20(12-18(21)26)30-24-27-7-6-19(29-24)15-10-16-14-28-33(4)23(16)17(25)11-15/h6-7,10-14H,8-9,26H2,1-5H3,(H,27,29,30)
InChIKeyPUYFUDBHLBWPMK-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.50
Rot. Bonds8

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 138649058) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID138649058
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3c(cnn3C)c2)n1
InChIInChI=1S/C24H29FN8O/c1-31(2)8-9-32(3)21-13-22(34-5)20(12-18(21)26)30-24-27-7-6-19(29-24)15-10-16-14-28-33(4)23(16)17(25)11-15/h6-7,10-14H,8-9,26H2,1-5H3,(H,27,29,30)
InChIKeyPUYFUDBHLBWPMK-UHFFFAOYSA-N
XLogP3.50
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-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-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273
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
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 178090269
6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 138622359
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-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine
CID 178172933
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
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
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
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-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 153494787

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 138649058) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3c(cnn3C)c2)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is PUYFUDBHLBWPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-31(2)8-9-32(3)21-13-22(34-5)20(12-18(21)26)30-24-27-7-6-19(29-24)15-10-16-14-28-33(4)23(16)17(25)11-15/h6-7,10-14H,8-9,26H2,1-5H3,(H,27,29,30).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 464.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 138649058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).