N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine

C33H39N5O2 — CID 71738399

IUPACN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C33H39N5O2/c1-39-30-21-28-29(22-31(30)40-2)35-33(38-19-13-26(14-20-38)25-11-7-4-8-12-25)36-32(28)34-27-15-17-37(18-16-27)23-24-9-5-3-6-10-24/h3-12,21-22,26-27H,13-20,23H2,1-2H3,(H,34,35,36)
InChIKeyFMBVRAVWFUFQJY-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.11
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine (PubChem CID 71738399) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine
PubChem CID71738399
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C33H39N5O2/c1-39-30-21-28-29(22-31(30)40-2)35-33(38-19-13-26(14-20-38)25-11-7-4-8-12-25)36-32(28)34-27-15-17-37(18-16-27)23-24-9-5-3-6-10-24/h3-12,21-22,26-27H,13-20,23H2,1-2H3,(H,34,35,36)
InChIKeyFMBVRAVWFUFQJY-UHFFFAOYSA-N
XLogP6.11
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.11
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)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine (CID 71738399) is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCC(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine?
The InChIKey is FMBVRAVWFUFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-39-30-21-28-29(22-31(30)40-2)35-33(38-19-13-26(14-20-38)25-11-7-4-8-12-25)36-32(28)34-27-15-17-37(18-16-27)23-24-9-5-3-6-10-24/h3-12,21-22,26-27H,13-20,23H2,1-2H3,(H,34,35,36).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine has a molecular weight of 537.71 g/mol, XLogP of 6.11, 8 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)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 71738399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).