N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine

C24H24N4OS — CID 162661008

IUPACN-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine
SMILESCOc1ccc(CNc2nc(N3CCCC3)nc3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C24H24N4OS/c1-29-19-9-6-17(7-10-19)16-25-23-20-11-8-18(22-5-4-14-30-22)15-21(20)26-24(27-23)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,26,27)
InChIKeyZLFIBVWTGPPQEV-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.58
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine

N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine (PubChem CID 162661008) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine
PubChem CID162661008
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine
SMILESCOc1ccc(CNc2nc(N3CCCC3)nc3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C24H24N4OS/c1-29-19-9-6-17(7-10-19)16-25-23-20-11-8-18(22-5-4-14-30-22)15-21(20)26-24(27-23)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,26,27)
InChIKeyZLFIBVWTGPPQEV-UHFFFAOYSA-N
XLogP5.58
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine (CID 162661008) is N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine is COc1ccc(CNc2nc(N3CCCC3)nc3cc(-c4cccs4)ccc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine?
The InChIKey is ZLFIBVWTGPPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-29-19-9-6-17(7-10-19)16-25-23-20-11-8-18(22-5-4-14-30-22)15-21(20)26-24(27-23)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,25,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine?
N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine has a molecular weight of 416.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-7-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 162661008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).