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

C31H37N7O2 — CID 71730327

IUPACN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H37N7O2/c1-39-27-20-25-26(21-28(27)40-2)34-31(38-18-16-37(17-19-38)29-10-6-7-13-32-29)35-30(25)33-24-11-14-36(15-12-24)22-23-8-4-3-5-9-23/h3-10,13,20-21,24H,11-12,14-19,22H2,1-2H3,(H,33,34,35)
InChIKeyZVFCREVCGFDCBE-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.45
Rot. Bonds8

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

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 71730327) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
PubChem CID71730327
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H37N7O2/c1-39-27-20-25-26(21-28(27)40-2)34-31(38-18-16-37(17-19-38)29-10-6-7-13-32-29)35-30(25)33-24-11-14-36(15-12-24)22-23-8-4-3-5-9-23/h3-10,13,20-21,24H,11-12,14-19,22H2,1-2H3,(H,33,34,35)
InChIKeyZVFCREVCGFDCBE-UHFFFAOYSA-N
XLogP4.45
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine (CID 71730327) is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is ZVFCREVCGFDCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-39-27-20-25-26(21-28(27)40-2)34-31(38-18-16-37(17-19-38)29-10-6-7-13-32-29)35-30(25)33-24-11-14-36(15-12-24)22-23-8-4-3-5-9-23/h3-10,13,20-21,24H,11-12,14-19,22H2,1-2H3,(H,33,34,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 539.68 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 71730327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).