N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C23H27N7 — CID 3243995

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCN1CCN(CCCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C23H27N7/c1-28-14-16-29(17-15-28)13-7-12-24-23-25-20-11-6-5-10-19(20)22-26-21(27-30(22)23)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,25)
InChIKeyKOYRHWCTAZPSNZ-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.99
Rot. Bonds6

About N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 3243995) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID3243995
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCN1CCN(CCCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C23H27N7/c1-28-14-16-29(17-15-28)13-7-12-24-23-25-20-11-6-5-10-19(20)22-26-21(27-30(22)23)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,25)
InChIKeyKOYRHWCTAZPSNZ-UHFFFAOYSA-N
XLogP2.99
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 3243995) is N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CN1CCN(CCCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is KOYRHWCTAZPSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-28-14-16-29(17-15-28)13-7-12-24-23-25-20-11-6-5-10-19(20)22-26-21(27-30(22)23)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,25).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 401.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 3243995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).