8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine

C27H29N5O — CID 175205439

IUPAC8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4cccc(CCN5CCNCC5)c4)nc23)cc1
InChIInChI=1S/C27H29N5O/c1-33-24-10-8-21(9-11-24)25-7-3-5-22-19-29-27(31-26(22)25)30-23-6-2-4-20(18-23)12-15-32-16-13-28-14-17-32/h2-11,18-19,28H,12-17H2,1H3,(H,29,30,31)
InChIKeyVNXCRJLLRMPUCA-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.50
Rot. Bonds7

About 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine

8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine (PubChem CID 175205439) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine
PubChem CID175205439
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4cccc(CCN5CCNCC5)c4)nc23)cc1
InChIInChI=1S/C27H29N5O/c1-33-24-10-8-21(9-11-24)25-7-3-5-22-19-29-27(31-26(22)25)30-23-6-2-4-20(18-23)12-15-32-16-13-28-14-17-32/h2-11,18-19,28H,12-17H2,1H3,(H,29,30,31)
InChIKeyVNXCRJLLRMPUCA-UHFFFAOYSA-N
XLogP4.50
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
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CID 145226202
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol
CID 138463296
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CID 119966269
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CID 108900946
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
3-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393865
6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine
CID 163900718
4-methoxy-5-(4-methoxyphenyl)-N-phenylpyrimidin-2-amine
CID 70485810
4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
CID 174830349

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine (CID 175205439) is 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine is COc1ccc(-c2cccc3cnc(Nc4cccc(CCN5CCNCC5)c4)nc23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine?
The InChIKey is VNXCRJLLRMPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-33-24-10-8-21(9-11-24)25-7-3-5-22-19-29-27(31-26(22)25)30-23-6-2-4-20(18-23)12-15-32-16-13-28-14-17-32/h2-11,18-19,28H,12-17H2,1H3,(H,29,30,31).
What are the key properties of 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine?
8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine has a molecular weight of 439.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 175205439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).