1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

C26H29FN8 — CID 166477519

IUPAC1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1ccc(Nc2nc(-c3cn(C)c4ccccc34)c3c(F)c[nH]c3n2)cc1N
InChIInChI=1S/C26H29FN8/c1-33(2)11-12-34(3)22-10-9-16(13-20(22)28)30-26-31-24(23-19(27)14-29-25(23)32-26)18-15-35(4)21-8-6-5-7-17(18)21/h5-10,13-15H,11-12,28H2,1-4H3,(H2,29,30,31,32)
InChIKeyFHFHCJFFBXZEJP-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.58
Rot. Bonds7

About 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 166477519) has the molecular formula C26H29FN8 and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
PubChem CID166477519
Molecular FormulaC26H29FN8
Molecular Weight472.57 g/mol
Exact Mass472.25
IUPAC Name1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
SMILESCN(C)CCN(C)c1ccc(Nc2nc(-c3cn(C)c4ccccc34)c3c(F)c[nH]c3n2)cc1N
InChIInChI=1S/C26H29FN8/c1-33(2)11-12-34(3)22-10-9-16(13-20(22)28)30-26-31-24(23-19(27)14-29-25(23)32-26)18-15-35(4)21-8-6-5-7-17(18)21/h5-10,13-15H,11-12,28H2,1-4H3,(H2,29,30,31,32)
InChIKeyFHFHCJFFBXZEJP-UHFFFAOYSA-N
XLogP4.58
TPSA91.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 166477458
1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 166477521
N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 166478039
N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide
CID 166477472
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
CID 166477525
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N,5-dimethyl-1-N-[4-(1-methylindol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]benzene-1,4-diamine
CID 153412769
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
CID 118618179
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 166477621
N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166477690
2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine
CID 166477949

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine (CID 166477519) is 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is CN(C)CCN(C)c1ccc(Nc2nc(-c3cn(C)c4ccccc34)c3c(F)c[nH]c3n2)cc1N.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is FHFHCJFFBXZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8/c1-33(2)11-12-34(3)22-10-9-16(13-20(22)28)30-26-31-24(23-19(27)14-29-25(23)32-26)18-15-35(4)21-8-6-5-7-17(18)21/h5-10,13-15H,11-12,28H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 472.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 166477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).