1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone

C24H25FN6O2 — CID 168976991

IUPAC1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone
SMILESCC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc12
InChIInChI=1S/C24H25FN6O2/c1-12-9-31(10-13(2)26-12)16-5-6-19-17(8-16)21(14(3)32)28-24(27-19)18-7-15-11-30(4)29-22(15)20(25)23(18)33/h5-8,11-13,26,33H,9-10H2,1-4H3/t12-,13+
InChIKeyJAUJSSNNJNGCFB-BETUJISGSA-N
MW448.50 g/mol
LogP3.42
Rot. Bonds3

About 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone

1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone (PubChem CID 168976991) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone
PubChem CID168976991
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone
SMILESCC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc12
InChIInChI=1S/C24H25FN6O2/c1-12-9-31(10-13(2)26-12)16-5-6-19-17(8-16)21(14(3)32)28-24(27-19)18-7-15-11-30(4)29-22(15)20(25)23(18)33/h5-8,11-13,26,33H,9-10H2,1-4H3/t12-,13+
InChIKeyJAUJSSNNJNGCFB-BETUJISGSA-N
XLogP3.42
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone?
The IUPAC name of 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone (CID 168976991) is 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone?
The canonical SMILES for 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone is CC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc12.
What is the InChIKey of 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone?
The InChIKey is JAUJSSNNJNGCFB-BETUJISGSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-12-9-31(10-13(2)26-12)16-5-6-19-17(8-16)21(14(3)32)28-24(27-19)18-7-15-11-30(4)29-22(15)20(25)23(18)33/h5-8,11-13,26,33H,9-10H2,1-4H3/t12-,13+.
What are the key properties of 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone?
1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone has a molecular weight of 448.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazolin-4-yl]ethanone is sourced from PubChem (CID 168976991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).