4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol

C23H19FN4O3 — CID 123602146

IUPAC4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol
SMILESCc1cnc(C(C)(O)C#Cc2cccc(-c3nc(C(N)O)c4cccc(F)c4n3)c2)o1
InChIInChI=1S/C23H19FN4O3/c1-13-12-26-22(31-13)23(2,30)10-9-14-5-3-6-15(11-14)21-27-18-16(7-4-8-17(18)24)19(28-21)20(25)29/h3-8,11-12,20,29-30H,25H2,1-2H3
InChIKeyBMALQWPDAROUHN-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.94
Rot. Bonds3

About 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol

4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol (PubChem CID 123602146) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol
PubChem CID123602146
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol
SMILESCc1cnc(C(C)(O)C#Cc2cccc(-c3nc(C(N)O)c4cccc(F)c4n3)c2)o1
InChIInChI=1S/C23H19FN4O3/c1-13-12-26-22(31-13)23(2,30)10-9-14-5-3-6-15(11-14)21-27-18-16(7-4-8-17(18)24)19(28-21)20(25)29/h3-8,11-12,20,29-30H,25H2,1-2H3
InChIKeyBMALQWPDAROUHN-UHFFFAOYSA-N
XLogP2.94
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
4-[3-(8-amino-6-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
CID 155341170
(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol
CID 155340995
8-fluoro-2-methyl-4-propan-2-ylquinazoline
CID 139473937
4-[3-(4-aminopyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 155340198
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
8-fluoro-2-methylquinoline-4-carbonitrile
CID 82448796
4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 155340996
3-[(8-fluoro-2-methylquinolin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122060920
(8-fluoro-4-methylquinazolin-2-yl)methanamine
CID 84771826
3-(4-chloro-8-fluoroquinazolin-2-yl)-N,N-dimethylaniline
CID 114590420
8-fluoro-2-(5-fluoro-2-pyridinyl)quinoline-4-carboxylic acid
CID 83119404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol (CID 123602146) is 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol is Cc1cnc(C(C)(O)C#Cc2cccc(-c3nc(C(N)O)c4cccc(F)c4n3)c2)o1.
What is the InChIKey of 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol?
The InChIKey is BMALQWPDAROUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-13-12-26-22(31-13)23(2,30)10-9-14-5-3-6-15(11-14)21-27-18-16(7-4-8-17(18)24)19(28-21)20(25)29/h3-8,11-12,20,29-30H,25H2,1-2H3.
What are the key properties of 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol?
4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol has a molecular weight of 418.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 123602146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).