3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine

C22H25N7 — CID 112962724

IUPAC3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine
SMILESCN1CCN(c2ccc(Nc3cnnc(N4CCc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C22H25N7/c1-27-12-14-28(15-13-27)19-8-6-18(7-9-19)24-21-16-23-26-22(25-21)29-11-10-17-4-2-3-5-20(17)29/h2-9,16H,10-15H2,1H3,(H,24,25,26)
InChIKeyUYOLENZRGMMRSF-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.06
Rot. Bonds4

About 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine

3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine (PubChem CID 112962724) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine
PubChem CID112962724
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine
SMILESCN1CCN(c2ccc(Nc3cnnc(N4CCc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C22H25N7/c1-27-12-14-28(15-13-27)19-8-6-18(7-9-19)24-21-16-23-26-22(25-21)29-11-10-17-4-2-3-5-20(17)29/h2-9,16H,10-15H2,1H3,(H,24,25,26)
InChIKeyUYOLENZRGMMRSF-UHFFFAOYSA-N
XLogP3.06
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(2,3-dihydroindol-1-yl)-1,2,4-triazin-5-amine
CID 112962734
3-(2,3-dihydroindol-1-yl)-N-(2,5-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112962664
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
3-(2,3-dihydroindol-1-yl)-N-(1-phenylethyl)-1,2,4-triazin-5-amine
CID 112948938
N-cyclopentyl-3-(2,3-dihydroindol-1-yl)-1,2,4-triazin-5-amine
CID 112941511
6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112877270
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112955680
3-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-1,2,4-triazin-5-amine
CID 112946039
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-fluorophenyl)-1,2,4-triazin-5-amine
CID 112962871
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960996
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,5-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112962856

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine (CID 112962724) is 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine is CN1CCN(c2ccc(Nc3cnnc(N4CCc5ccccc54)n3)cc2)CC1.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine?
The InChIKey is UYOLENZRGMMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-27-12-14-28(15-13-27)19-8-6-18(7-9-19)24-21-16-23-26-22(25-21)29-11-10-17-4-2-3-5-20(17)29/h2-9,16H,10-15H2,1H3,(H,24,25,26).
What are the key properties of 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine?
3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine has a molecular weight of 387.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).