8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C22H24F2N6O2S — CID 155253542

IUPAC8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCc1c2c(nn1-c1c(F)cccc1F)CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2
InChIInChI=1S/C22H24F2N6O2S/c1-13-19-18(28-30(13)21-16(23)4-3-5-17(21)24)7-6-14-12-25-22(27-20(14)19)26-15-8-10-29(11-9-15)33(2,31)32/h3-5,12,15H,6-11H2,1-2H3,(H,25,26,27)
InChIKeyNYWIHLBTUJKLAC-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.85
Rot. Bonds4

About 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 155253542) has the molecular formula C22H24F2N6O2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID155253542
Molecular FormulaC22H24F2N6O2S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILESCc1c2c(nn1-c1c(F)cccc1F)CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2
InChIInChI=1S/C22H24F2N6O2S/c1-13-19-18(28-30(13)21-16(23)4-3-5-17(21)24)7-6-14-12-25-22(27-20(14)19)26-15-8-10-29(11-9-15)33(2,31)32/h3-5,12,15H,6-11H2,1-2H3,(H,25,26,27)
InChIKeyNYWIHLBTUJKLAC-UHFFFAOYSA-N
XLogP2.85
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 155253542) is 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is Cc1c2c(nn1-c1c(F)cccc1F)CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2.
What is the InChIKey of 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is NYWIHLBTUJKLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2S/c1-13-19-18(28-30(13)21-16(23)4-3-5-17(21)24)7-6-14-12-25-22(27-20(14)19)26-15-8-10-29(11-9-15)33(2,31)32/h3-5,12,15H,6-11H2,1-2H3,(H,25,26,27).
What are the key properties of 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 474.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-9-methyl-N-(1-methylsulfonylpiperidin-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 155253542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).