6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H30N10O3S — CID 156789802

About 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 156789802) has the molecular formula C27H30N10O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 156789802
• Molecular Formula: C27H30N10O3S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.22
• IUPAC Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2cnn(CS(C)(=O)=O)c2n1
• InChI: InChI=1S/C27H30N10O3S/c1-4-11-36-26(38)22-17-28-27(30-20-6-8-21(9-7-20)34-14-12-33(2)13-15-34)32-25(22)37(36)23-10-5-19-16-29-35(24(19)31-23)18-41(3,39)40/h4-10,16-17H,1,11-15,18H2,2-3H3,(H,28,30,32)
• InChIKey: FUZCRIUJRNICLF-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 136.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 156789802) is 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2cnn(CS(C)(=O)=O)c2n1.

What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is FUZCRIUJRNICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O3S/c1-4-11-36-26(38)22-17-28-27(30-20-6-8-21(9-7-20)34-14-12-33(2)13-15-34)32-25(22)37(36)23-10-5-19-16-29-35(24(19)31-23)18-41(3,39)40/h4-10,16-17H,1,11-15,18H2,2-3H3,(H,28,30,32).

What are the key properties of 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 574.67 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methylpiperazin-1-yl)anilino]-1-[1-(methylsulfonylmethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 156789802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).