N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine

C37H40N6O — CID 122580326

IUPACN-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESc1ccc(COc2ccc3c(NC4CCN(Cc5ccccc5)CC4)nc(N4CCN(c5ccccc5)CC4)nc3c2)cc1
InChIInChI=1S/C37H40N6O/c1-4-10-29(11-5-1)27-41-20-18-31(19-21-41)38-36-34-17-16-33(44-28-30-12-6-2-7-13-30)26-35(34)39-37(40-36)43-24-22-42(23-25-43)32-14-8-3-9-15-32/h1-17,26,31H,18-25,27-28H2,(H,38,39,40)
InChIKeyZKIYGBINMVHWDJ-UHFFFAOYSA-N
MW584.77 g/mol
LogP6.61
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 122580326) has the molecular formula C37H40N6O and a molecular weight of 584.77 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
PubChem CID122580326
Molecular FormulaC37H40N6O
Molecular Weight584.77 g/mol
Exact Mass584.33
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESc1ccc(COc2ccc3c(NC4CCN(Cc5ccccc5)CC4)nc(N4CCN(c5ccccc5)CC4)nc3c2)cc1
InChIInChI=1S/C37H40N6O/c1-4-10-29(11-5-1)27-41-20-18-31(19-21-41)38-36-34-17-16-33(44-28-30-12-6-2-7-13-30)26-35(34)39-37(40-36)43-24-22-42(23-25-43)32-14-8-3-9-15-32/h1-17,26,31H,18-25,27-28H2,(H,38,39,40)
InChIKeyZKIYGBINMVHWDJ-UHFFFAOYSA-N
XLogP6.61
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (CID 122580326) is N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is c1ccc(COc2ccc3c(NC4CCN(Cc5ccccc5)CC4)nc(N4CCN(c5ccccc5)CC4)nc3c2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is ZKIYGBINMVHWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O/c1-4-10-29(11-5-1)27-41-20-18-31(19-21-41)38-36-34-17-16-33(44-28-30-12-6-2-7-13-30)26-35(34)39-37(40-36)43-24-22-42(23-25-43)32-14-8-3-9-15-32/h1-17,26,31H,18-25,27-28H2,(H,38,39,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 584.77 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 122580326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).