N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide

C30H25ClFN7O2S — CID 59981395

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide (PubChem CID 59981395) has the molecular formula C30H25ClFN7O2S and a molecular weight of 602.10 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide
• PubChem CID: 59981395
• Molecular Formula: C30H25ClFN7O2S
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide
• SMILES: N#Cc1c(Cl)cccc1Cc1ccc(S(=O)(=O)Nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2F)cc1
• InChI: InChI=1S/C30H25ClFN7O2S/c31-24-7-3-4-19(23(24)16-33)14-18-8-11-22(12-9-18)42(40,41)38-26-13-10-20(15-25(26)32)28-27-29(34)35-17-36-30(27)39(37-28)21-5-1-2-6-21/h3-4,7-13,15,17,21,38H,1-2,5-6,14H2,(H2,34,35,36)
• InChIKey: BARRJXJGZLYCFT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 139.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide?

The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide (CID 59981395) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide is N#Cc1c(Cl)cccc1Cc1ccc(S(=O)(=O)Nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2F)cc1.

What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide?

The InChIKey is BARRJXJGZLYCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O2S/c31-24-7-3-4-19(23(24)16-33)14-18-8-11-22(12-9-18)42(40,41)38-26-13-10-20(15-25(26)32)28-27-29(34)35-17-36-30(27)39(37-28)21-5-1-2-6-21/h3-4,7-13,15,17,21,38H,1-2,5-6,14H2,(H2,34,35,36).

What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide?

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide has a molecular weight of 602.10 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-[(3-chloro-2-cyanophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 59981395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).