3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C23H25N7 — CID 112955901

IUPAC3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc2c(CCNc3nncc(Nc4ccc(N5CCCC5)cc4)n3)c[nH]c2c1
InChIInChI=1S/C23H25N7/c1-2-6-21-20(5-1)17(15-25-21)11-12-24-23-28-22(16-26-29-23)27-18-7-9-19(10-8-18)30-13-3-4-14-30/h1-2,5-10,15-16,25H,3-4,11-14H2,(H2,24,27,28,29)
InChIKeyWMVUXTLLIIJBEQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.35
Rot. Bonds7

About 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112955901) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112955901
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc2c(CCNc3nncc(Nc4ccc(N5CCCC5)cc4)n3)c[nH]c2c1
InChIInChI=1S/C23H25N7/c1-2-6-21-20(5-1)17(15-25-21)11-12-24-23-28-22(16-26-29-23)27-18-7-9-19(10-8-18)30-13-3-4-14-30/h1-2,5-10,15-16,25H,3-4,11-14H2,(H2,24,27,28,29)
InChIKeyWMVUXTLLIIJBEQ-UHFFFAOYSA-N
XLogP4.35
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-chlorophenyl)-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955870
5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
CID 112955841
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955734
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953897
N-[2-(1H-indol-3-yl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883844
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
N-[2-(1H-indol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884031
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112955901) is 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is c1ccc2c(CCNc3nncc(Nc4ccc(N5CCCC5)cc4)n3)c[nH]c2c1.
What is the InChIKey of 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WMVUXTLLIIJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-2-6-21-20(5-1)17(15-25-21)11-12-24-23-28-22(16-26-29-23)27-18-7-9-19(10-8-18)30-13-3-4-14-30/h1-2,5-10,15-16,25H,3-4,11-14H2,(H2,24,27,28,29).
What are the key properties of 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).