6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile

C23H22FN7O — CID 168977109

IUPAC6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile
SMILESCC1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C#N)c3c2)CC(C)N1
InChIInChI=1S/C23H22FN7O/c1-12-9-31(10-13(2)26-12)15-4-5-18-16(7-15)19(8-25)28-23(27-18)17-6-14-11-30(3)29-21(14)20(24)22(17)32/h4-7,11-13,26,32H,9-10H2,1-3H3
InChIKeyMECWLEJDXGEGTO-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.09
Rot. Bonds2

About 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile

6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile (PubChem CID 168977109) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile.

Molecular Properties

Compound Name6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile
PubChem CID168977109
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile
SMILESCC1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C#N)c3c2)CC(C)N1
InChIInChI=1S/C23H22FN7O/c1-12-9-31(10-13(2)26-12)15-4-5-18-16(7-15)19(8-25)28-23(27-18)17-6-14-11-30(3)29-21(14)20(24)22(17)32/h4-7,11-13,26,32H,9-10H2,1-3H3
InChIKeyMECWLEJDXGEGTO-UHFFFAOYSA-N
XLogP3.09
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile?
The IUPAC name of 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile (CID 168977109) is 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile.
What is the SMILES notation for 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile?
The canonical SMILES for 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile is CC1CN(c2ccc3nc(-c4cc5cn(C)nc5c(F)c4O)nc(C#N)c3c2)CC(C)N1.
What is the InChIKey of 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile?
The InChIKey is MECWLEJDXGEGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-12-9-31(10-13(2)26-12)15-4-5-18-16(7-15)19(8-25)28-23(27-18)17-6-14-11-30(3)29-21(14)20(24)22(17)32/h4-7,11-13,26,32H,9-10H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile?
6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile has a molecular weight of 431.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperazin-1-yl)-2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonitrile is sourced from PubChem (CID 168977109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).