[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C27H24FN7O2 — CID 37129974

IUPAC[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)c12
InChIInChI=1S/C27H24FN7O2/c1-16-24-20(14-22(31-26(24)37-33-16)17-6-8-18(28)9-7-17)27(36)35-12-10-34(11-13-35)15-23-30-21-5-3-2-4-19(21)25(29)32-23/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32)
InChIKeyQKKJBLZJUHQNTN-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.82
Rot. Bonds4

About [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 37129974) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID37129974
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)c12
InChIInChI=1S/C27H24FN7O2/c1-16-24-20(14-22(31-26(24)37-33-16)17-6-8-18(28)9-7-17)27(36)35-12-10-34(11-13-35)15-23-30-21-5-3-2-4-19(21)25(29)32-23/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32)
InChIKeyQKKJBLZJUHQNTN-UHFFFAOYSA-N
XLogP3.82
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30697310
(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24644677
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 134036741
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 86905236
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 33120529
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44822021
[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 44821844
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30702624
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 39979125
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 18149111
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 37129974) is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)c12.
What is the InChIKey of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is QKKJBLZJUHQNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-16-24-20(14-22(31-26(24)37-33-16)17-6-8-18(28)9-7-17)27(36)35-12-10-34(11-13-35)15-23-30-21-5-3-2-4-19(21)25(29)32-23/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32).
What are the key properties of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 497.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 37129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).