N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine

C38H42N6O2 — CID 122580323

IUPACN-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C38H42N6O2/c1-45-35-25-33-34(26-36(35)46-28-30-13-7-3-8-14-30)40-38(44-23-21-43(22-24-44)32-15-9-4-10-16-32)41-37(33)39-31-17-19-42(20-18-31)27-29-11-5-2-6-12-29/h2-16,25-26,31H,17-24,27-28H2,1H3,(H,39,40,41)
InChIKeySZRXGLHZKIBNCX-UHFFFAOYSA-N
MW614.79 g/mol
LogP6.62
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 122580323) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
PubChem CID122580323
Molecular FormulaC38H42N6O2
Molecular Weight614.79 g/mol
Exact Mass614.34
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C38H42N6O2/c1-45-35-25-33-34(26-36(35)46-28-30-13-7-3-8-14-30)40-38(44-23-21-43(22-24-44)32-15-9-4-10-16-32)41-37(33)39-31-17-19-42(20-18-31)27-29-11-5-2-6-12-29/h2-16,25-26,31H,17-24,27-28H2,1H3,(H,39,40,41)
InChIKeySZRXGLHZKIBNCX-UHFFFAOYSA-N
XLogP6.62
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine (CID 122580323) is N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is SZRXGLHZKIBNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-45-35-25-33-34(26-36(35)46-28-30-13-7-3-8-14-30)40-38(44-23-21-43(22-24-44)32-15-9-4-10-16-32)41-37(33)39-31-17-19-42(20-18-31)27-29-11-5-2-6-12-29/h2-16,25-26,31H,17-24,27-28H2,1H3,(H,39,40,41).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 614.79 g/mol, XLogP of 6.62, 10 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-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 122580323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).