6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine

C30H31N5O — CID 54065044

IUPAC6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#CC4CCCN(CCN)C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C30H31N5O/c1-22-18-25(12-14-29(22)36-26-7-3-2-4-8-26)34-30-27-19-23(11-13-28(27)32-21-33-30)9-10-24-6-5-16-35(20-24)17-15-31/h2-4,7-8,11-14,18-19,21,24H,5-6,15-17,20,31H2,1H3,(H,32,33,34)
InChIKeyMCIQJELHMQQCBB-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.50
Rot. Bonds6

About 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine

6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 54065044) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
PubChem CID54065044
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#CC4CCCN(CCN)C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C30H31N5O/c1-22-18-25(12-14-29(22)36-26-7-3-2-4-8-26)34-30-27-19-23(11-13-28(27)32-21-33-30)9-10-24-6-5-16-35(20-24)17-15-31/h2-4,7-8,11-14,18-19,21,24H,5-6,15-17,20,31H2,1H3,(H,32,33,34)
InChIKeyMCIQJELHMQQCBB-UHFFFAOYSA-N
XLogP5.50
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine with MolForge

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Related Compounds

N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
CID 157353747
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine
CID 70025998
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine (CID 54065044) is 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(C#CC4CCCN(CCN)C4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is MCIQJELHMQQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-22-18-25(12-14-29(22)36-26-7-3-2-4-8-26)34-30-27-19-23(11-13-28(27)32-21-33-30)9-10-24-6-5-16-35(20-24)17-15-31/h2-4,7-8,11-14,18-19,21,24H,5-6,15-17,20,31H2,1H3,(H,32,33,34).
What are the key properties of 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 477.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 54065044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).