6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine

C25H22N4O — CID 18616753

IUPAC6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C25H22N4O/c1-17-14-20(11-13-24(17)30-21-6-4-3-5-7-21)29-25-22-15-19(9-8-18(2)26)10-12-23(22)27-16-28-25/h3-7,10-16,18H,26H2,1-2H3,(H,27,28,29)
InChIKeyUCGYNJDUZPWWKM-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.17
Rot. Bonds4

About 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine

6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 18616753) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
PubChem CID18616753
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C25H22N4O/c1-17-14-20(11-13-24(17)30-21-6-4-3-5-7-21)29-25-22-15-19(9-8-18(2)26)10-12-23(22)27-16-28-25/h3-7,10-16,18H,26H2,1-2H3,(H,27,28,29)
InChIKeyUCGYNJDUZPWWKM-UHFFFAOYSA-N
XLogP5.17
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
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
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
6-[3-(2-methoxyethoxy)prop-1-ynyl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)quinazolin-4-amine
CID 22484384

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine (CID 18616753) is 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1.
What is the InChIKey of 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is UCGYNJDUZPWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-17-14-20(11-13-24(17)30-21-6-4-3-5-7-21)29-25-22-15-19(9-8-18(2)26)10-12-23(22)27-16-28-25/h3-7,10-16,18H,26H2,1-2H3,(H,27,28,29).
What are the key properties of 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine?
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 394.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 18616753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).