3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride

C34H42Cl2N12O4S2 — CID 159183173

About 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride

3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride (PubChem CID 159183173) has the molecular formula C34H42Cl2N12O4S2 and a molecular weight of 817.83 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride.

Molecular Properties

• Compound Name: 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride
• PubChem CID: 159183173
• Molecular Formula: C34H42Cl2N12O4S2
• Molecular Weight: 817.83 g/mol
• Exact Mass: 816.23
• IUPAC Name: 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride
• SMILES: C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1.CC(C)n1nc(Cc2cccc(N)c2)c2c(N)ncnc21.O=S(=O)(Cl)CCCl
• InChI: InChI=1S/C17H20N6O2S.C15H18N6.C2H4Cl2O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3;1-9(2)21-15-13(14(17)18-8-19-15)12(20-21)7-10-4-3-5-11(16)6-10;3-1-2-7(4,5)6/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20);3-6,8-9H,7,16H2,1-2H3,(H2,17,18,19);1-2H2
• InChIKey: KNDRFVRNOJGDQU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 245.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride?

The IUPAC name of 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride (CID 159183173) is 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride.

What is the SMILES notation for 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride?

The canonical SMILES for 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride is C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1.CC(C)n1nc(Cc2cccc(N)c2)c2c(N)ncnc21.O=S(=O)(Cl)CCCl.

What is the InChIKey of 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride?

The InChIKey is KNDRFVRNOJGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S.C15H18N6.C2H4Cl2O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3;1-9(2)21-15-13(14(17)18-8-19-15)12(20-21)7-10-4-3-5-11(16)6-10;3-1-2-7(4,5)6/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20);3-6,8-9H,7,16H2,1-2H3,(H2,17,18,19);1-2H2.

What are the key properties of 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride?

3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride has a molecular weight of 817.83 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-aminophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide;2-chloroethanesulfonyl chloride is sourced from PubChem (CID 159183173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).