N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C28H31N9O2S — CID 71664449

About N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 71664449) has the molecular formula C28H31N9O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 71664449
• Molecular Formula: C28H31N9O2S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: CCS(=O)(=O)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1
• InChI: InChI=1S/C28H31N9O2S/c1-4-40(38,39)13-12-37-11-10-25(34-37)31-28-29-16-21-8-9-23-26(27(21)32-28)24(36(3)33-23)15-19-6-5-7-20(14-19)22-17-30-35(2)18-22/h5-7,10-11,14,16-18H,4,8-9,12-13,15H2,1-3H3,(H,29,31,32,34)
• InChIKey: KVKJFFOOZLJLIE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 71664449) is N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is CCS(=O)(=O)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1.

What is the InChIKey of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is KVKJFFOOZLJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2S/c1-4-40(38,39)13-12-37-11-10-25(34-37)31-28-29-16-21-8-9-23-26(27(21)32-28)24(36(3)33-23)15-19-6-5-7-20(14-19)22-17-30-35(2)18-22/h5-7,10-11,14,16-18H,4,8-9,12-13,15H2,1-3H3,(H,29,31,32,34).

What are the key properties of N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 557.68 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-ethylsulfonylethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 71664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).