N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine

C24H27N7 — CID 155514453

IUPACN-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine
SMILESc1ccc(CN2CCC(Cn3cc(CNc4ncnc5ccccc45)nn3)CC2)cc1
InChIInChI=1S/C24H27N7/c1-2-6-19(7-3-1)15-30-12-10-20(11-13-30)16-31-17-21(28-29-31)14-25-24-22-8-4-5-9-23(22)26-18-27-24/h1-9,17-18,20H,10-16H2,(H,25,26,27)
InChIKeyGTJVRLSLZZLTQZ-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.75
Rot. Bonds7

About N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine

N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine (PubChem CID 155514453) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine
PubChem CID155514453
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC NameN-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine
SMILESc1ccc(CN2CCC(Cn3cc(CNc4ncnc5ccccc45)nn3)CC2)cc1
InChIInChI=1S/C24H27N7/c1-2-6-19(7-3-1)15-30-12-10-20(11-13-30)16-31-17-21(28-29-31)14-25-24-22-8-4-5-9-23(22)26-18-27-24/h1-9,17-18,20H,10-16H2,(H,25,26,27)
InChIKeyGTJVRLSLZZLTQZ-UHFFFAOYSA-N
XLogP3.75
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine?
The IUPAC name of N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine (CID 155514453) is N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine?
The canonical SMILES for N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine is c1ccc(CN2CCC(Cn3cc(CNc4ncnc5ccccc45)nn3)CC2)cc1.
What is the InChIKey of N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine?
The InChIKey is GTJVRLSLZZLTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-2-6-19(7-3-1)15-30-12-10-20(11-13-30)16-31-17-21(28-29-31)14-25-24-22-8-4-5-9-23(22)26-18-27-24/h1-9,17-18,20H,10-16H2,(H,25,26,27).
What are the key properties of N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine?
N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine has a molecular weight of 413.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 155514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).