N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine

C29H31FN4O — CID 20963244

IUPACN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCC3CCN(CCc4ccc(F)cc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31FN4O/c1-35-25-12-8-23(9-13-25)28-32-27-5-3-2-4-26(27)29(33-28)31-20-22-15-18-34(19-16-22)17-14-21-6-10-24(30)11-7-21/h2-13,22H,14-20H2,1H3,(H,31,32,33)
InChIKeyUNAUQXAMDCJDSS-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.81
Rot. Bonds8

About N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine

N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine (PubChem CID 20963244) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine
PubChem CID20963244
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC NameN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCC3CCN(CCc4ccc(F)cc4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H31FN4O/c1-35-25-12-8-23(9-13-25)28-32-27-5-3-2-4-26(27)29(33-28)31-20-22-15-18-34(19-16-22)17-14-21-6-10-24(30)11-7-21/h2-13,22H,14-20H2,1H3,(H,31,32,33)
InChIKeyUNAUQXAMDCJDSS-UHFFFAOYSA-N
XLogP5.81
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The IUPAC name of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine (CID 20963244) is N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The canonical SMILES for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine is COc1ccc(-c2nc(NCC3CCN(CCc4ccc(F)cc4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
The InChIKey is UNAUQXAMDCJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-35-25-12-8-23(9-13-25)28-32-27-5-3-2-4-26(27)29(33-28)31-20-22-15-18-34(19-16-22)17-14-21-6-10-24(30)11-7-21/h2-13,22H,14-20H2,1H3,(H,31,32,33).
What are the key properties of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine?
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine has a molecular weight of 470.59 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-(4-methoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 20963244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).