3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine

C22H28N10O3S2 — CID 123914283

About 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine

3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine (PubChem CID 123914283) has the molecular formula C22H28N10O3S2 and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine.

Molecular Properties

• Compound Name: 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine
• PubChem CID: 123914283
• Molecular Formula: C22H28N10O3S2
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.18
• IUPAC Name: 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine
• SMILES: CC(C)n1nc(NCC=S(C)(N)=O)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C22H28N10O3S2/c1-14(2)32-18-10-20(26-12-17(18)22(30-32)25-8-9-36(3,23)33)28-19-6-7-24-21(29-19)15-11-27-31(13-15)37(34,35)16-4-5-16/h6-7,9-14,16H,4-5,8H2,1-3H3,(H2,23,33)(H,25,30)(H,24,26,28,29)
• InChIKey: GJSNQCJYGPQPPV-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 175.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?

The IUPAC name of 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine (CID 123914283) is 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine.

What is the SMILES notation for 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?

The canonical SMILES for 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine is CC(C)n1nc(NCC=S(C)(N)=O)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?

The InChIKey is GJSNQCJYGPQPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O3S2/c1-14(2)32-18-10-20(26-12-17(18)22(30-32)25-8-9-36(3,23)33)28-19-6-7-24-21(29-19)15-11-27-31(13-15)37(34,35)16-4-5-16/h6-7,9-14,16H,4-5,8H2,1-3H3,(H2,23,33)(H,25,30)(H,24,26,28,29).

What are the key properties of 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine?

3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine has a molecular weight of 544.67 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-6-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-3,6-diamine is sourced from PubChem (CID 123914283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).