6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide

C26H29N9O4S — CID 163398978

About 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide

6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide (PubChem CID 163398978) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide
• PubChem CID: 163398978
• Molecular Formula: C26H29N9O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.21
• IUPAC Name: 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)nc2n1-c1cccc(S(N)(=O)=O)n1
• InChI: InChI=1S/C26H29N9O4S/c1-4-10-34-25(37)20-16-28-26(31-24(20)35(34)22-6-5-7-23(30-22)40(27,38)39)29-19-8-9-21(17(2)15-19)33-13-11-32(12-14-33)18(3)36/h4-9,15-16H,1,10-14H2,2-3H3,(H2,27,38,39)(H,28,29,31)
• InChIKey: CQJJKGTYKAHZOX-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide?

The IUPAC name of 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide (CID 163398978) is 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide.

What is the SMILES notation for 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide?

The canonical SMILES for 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)nc2n1-c1cccc(S(N)(=O)=O)n1.

What is the InChIKey of 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide?

The InChIKey is CQJJKGTYKAHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-4-10-34-25(37)20-16-28-26(31-24(20)35(34)22-6-5-7-23(30-22)40(27,38)39)29-19-8-9-21(17(2)15-19)33-13-11-32(12-14-33)18(3)36/h4-9,15-16H,1,10-14H2,2-3H3,(H2,27,38,39)(H,28,29,31).

What are the key properties of 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide?

6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide has a molecular weight of 563.64 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 163398978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).