6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C28H28N10O3S — CID 170282962

About 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282962) has the molecular formula C28H28N10O3S and a molecular weight of 584.67 g/mol. Its IUPAC name is 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282962
• Molecular Formula: C28H28N10O3S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.21
• IUPAC Name: 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
• InChI: InChI=1S/C28H28N10O3S/c1-3-13-37-27(39)22-18-31-28(32-20-7-9-21(10-8-20)35-14-16-36(17-15-35)42(2,40)41)34-26(22)38(37)25-6-4-5-23(33-25)24-19-29-11-12-30-24/h3-12,18-19H,1,13-17H2,2H3,(H,31,32,34)
• InChIKey: WECOETYPIVTLIS-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 144.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170282962) is 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1.

What is the InChIKey of 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WECOETYPIVTLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O3S/c1-3-13-37-27(39)22-18-31-28(32-20-7-9-21(10-8-20)35-14-16-36(17-15-35)42(2,40)41)34-26(22)38(37)25-6-4-5-23(33-25)24-19-29-11-12-30-24/h3-12,18-19H,1,13-17H2,2H3,(H,31,32,34).

What are the key properties of 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 584.67 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).