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

C26H30F3N7 — CID 166477521

IUPAC1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCCN(CCN(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccccc34)n2)cc1N
InChIInChI=1S/C26H30F3N7/c1-5-36(13-12-34(2)3)23-11-10-17(14-21(23)30)32-25-31-15-20(26(27,28)29)24(33-25)19-16-35(4)22-9-7-6-8-18(19)22/h6-11,14-16H,5,12-13,30H2,1-4H3,(H,31,32,33)
InChIKeyPIALKFQLLNGSKD-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.37
Rot. Bonds8

About 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

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 (PubChem CID 166477521) has the molecular formula C26H30F3N7 and a molecular weight of 497.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID166477521
Molecular FormulaC26H30F3N7
Molecular Weight497.57 g/mol
Exact Mass497.25
IUPAC Name1-N-[2-(dimethylamino)ethyl]-1-N-ethyl-4-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCCN(CCN(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccccc34)n2)cc1N
InChIInChI=1S/C26H30F3N7/c1-5-36(13-12-34(2)3)23-11-10-17(14-21(23)30)32-25-31-15-20(26(27,28)29)24(33-25)19-16-35(4)22-9-7-6-8-18(19)22/h6-11,14-16H,5,12-13,30H2,1-4H3,(H,31,32,33)
InChIKeyPIALKFQLLNGSKD-UHFFFAOYSA-N
XLogP5.37
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCN(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccccc34)n2)cc1N.
What is the InChIKey of 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?
The InChIKey is PIALKFQLLNGSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7/c1-5-36(13-12-34(2)3)23-11-10-17(14-21(23)30)32-25-31-15-20(26(27,28)29)24(33-25)19-16-35(4)22-9-7-6-8-18(19)22/h6-11,14-16H,5,12-13,30H2,1-4H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 497.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166477521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).