N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

C29H27FN4O4S — CID 11642431

IUPACN-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESC#Cc1cc(Nc2ncnc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C29H27FN4O4S/c1-3-21-16-23(7-10-28(21)37-18-20-5-4-6-22(30)15-20)33-29-26-17-25(8-9-27(26)31-19-32-29)38-24-11-13-34(14-12-24)39(2,35)36/h1,4-10,15-17,19,24H,11-14,18H2,2H3,(H,31,32,33)
InChIKeyUJYVJSAYWGPWHT-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.88
Rot. Bonds8

About N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 11642431) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID11642431
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC NameN-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESC#Cc1cc(Nc2ncnc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C29H27FN4O4S/c1-3-21-16-23(7-10-28(21)37-18-20-5-4-6-22(30)15-20)33-29-26-17-25(8-9-27(26)31-19-32-29)38-24-11-13-34(14-12-24)39(2,35)36/h1,4-10,15-17,19,24H,11-14,18H2,2H3,(H,31,32,33)
InChIKeyUJYVJSAYWGPWHT-UHFFFAOYSA-N
XLogP4.88
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 58896641
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine
CID 11577142
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 71663311
(3aS,6aS)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66631558
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
CID 89367136
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine
CID 159657362

Frequently Asked Questions

What is the IUPAC name of N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (CID 11642431) is N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is C#Cc1cc(Nc2ncnc3ccc(OC4CCN(S(C)(=O)=O)CC4)cc23)ccc1OCc1cccc(F)c1.
What is the InChIKey of N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is UJYVJSAYWGPWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-3-21-16-23(7-10-28(21)37-18-20-5-4-6-22(30)15-20)33-29-26-17-25(8-9-27(26)31-19-32-29)38-24-11-13-34(14-12-24)39(2,35)36/h1,4-10,15-17,19,24H,11-14,18H2,2H3,(H,31,32,33).
What are the key properties of N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 546.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethynyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 11642431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).