6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C24H28FN9O2S — CID 144881727

About 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 144881727) has the molecular formula C24H28FN9O2S and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 144881727
• Molecular Formula: C24H28FN9O2S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.21
• IUPAC Name: 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CSN1CCN(C(=O)C(F)CNC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1
• InChI: InChI=1S/C24H28FN9O2S/c1-15(2)31-20-9-21(34-22-17(12-30-34)8-16(10-26)11-28-22)27-13-18(20)23(35)29-14-19(25)24(36)32-4-6-33(37-3)7-5-32/h8-9,11-13,15,19H,4-7,14H2,1-3H3,(H,27,31)(H,29,35)
• InChIKey: FUWNEPCEIVQJNW-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 132.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 144881727) is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CSN1CCN(C(=O)C(F)CNC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1.

What is the InChIKey of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is FUWNEPCEIVQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O2S/c1-15(2)31-20-9-21(34-22-17(12-30-34)8-16(10-26)11-28-22)27-13-18(20)23(35)29-14-19(25)24(36)32-4-6-33(37-3)7-5-32/h8-9,11-13,15,19H,4-7,14H2,1-3H3,(H,27,31)(H,29,35).

What are the key properties of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[2-fluoro-3-(4-methylsulfanylpiperazin-1-yl)-3-oxopropyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 144881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).