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

C32H38N6O2 — CID 134386479

IUPACN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C32H38N6O2/c1-39-29-21-27-28(22-30(29)40-2)34-32(38-19-17-37(18-20-38)26-11-7-4-8-12-26)35-31(27)33-25-13-15-36(16-14-25)23-24-9-5-3-6-10-24/h3-12,21-22,25H,13-20,23H2,1-2H3,(H,33,34,35)
InChIKeyNXECBTCRSKKHAT-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.05
Rot. Bonds8

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

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 134386479) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
PubChem CID134386479
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C32H38N6O2/c1-39-29-21-27-28(22-30(29)40-2)34-32(38-19-17-37(18-20-38)26-11-7-4-8-12-26)35-31(27)33-25-13-15-36(16-14-25)23-24-9-5-3-6-10-24/h3-12,21-22,25H,13-20,23H2,1-2H3,(H,33,34,35)
InChIKeyNXECBTCRSKKHAT-UHFFFAOYSA-N
XLogP5.05
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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PD-153035
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2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (CID 134386479) is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is NXECBTCRSKKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-39-29-21-27-28(22-30(29)40-2)34-32(38-19-17-37(18-20-38)26-11-7-4-8-12-26)35-31(27)33-25-13-15-36(16-14-25)23-24-9-5-3-6-10-24/h3-12,21-22,25H,13-20,23H2,1-2H3,(H,33,34,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 538.70 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 134386479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).