4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine

C22H27N7 — CID 23535946

IUPAC4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine
SMILESc1ccc(Nc2ccccc2-c2ncnc(NCCCN3CCNCC3)n2)cc1
InChIInChI=1S/C22H27N7/c1-2-7-18(8-3-1)27-20-10-5-4-9-19(20)21-25-17-26-22(28-21)24-11-6-14-29-15-12-23-13-16-29/h1-5,7-10,17,23,27H,6,11-16H2,(H,24,25,26,28)
InChIKeyXINDUCDPJFEOCG-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.99
Rot. Bonds8

About 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine

4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine (PubChem CID 23535946) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine
PubChem CID23535946
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine
SMILESc1ccc(Nc2ccccc2-c2ncnc(NCCCN3CCNCC3)n2)cc1
InChIInChI=1S/C22H27N7/c1-2-7-18(8-3-1)27-20-10-5-4-9-19(20)21-25-17-26-22(28-21)24-11-6-14-29-15-12-23-13-16-29/h1-5,7-10,17,23,27H,6,11-16H2,(H,24,25,26,28)
InChIKeyXINDUCDPJFEOCG-UHFFFAOYSA-N
XLogP2.99
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine (CID 23535946) is 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine is c1ccc(Nc2ccccc2-c2ncnc(NCCCN3CCNCC3)n2)cc1.
What is the InChIKey of 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine?
The InChIKey is XINDUCDPJFEOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-2-7-18(8-3-1)27-20-10-5-4-9-19(20)21-25-17-26-22(28-21)24-11-6-14-29-15-12-23-13-16-29/h1-5,7-10,17,23,27H,6,11-16H2,(H,24,25,26,28).
What are the key properties of 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine?
4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine has a molecular weight of 389.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinophenyl)-N-(3-piperazin-1-ylpropyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 23535946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).