2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile

C29H27N11O — CID 170282647

About 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile

2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile (PubChem CID 170282647) has the molecular formula C29H27N11O and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile
• PubChem CID: 170282647
• Molecular Formula: C29H27N11O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C#N)cn2)n1
• InChI: InChI=1S/C29H27N11O/c1-3-11-39-28(41)23-19-33-29(34-21-7-9-22(10-8-21)38-14-12-37(2)13-15-38)36-27(23)40(39)25-6-4-5-24(35-25)26-31-17-20(16-30)18-32-26/h3-10,17-19H,1,11-15H2,2H3,(H,33,34,36)
• InChIKey: RJOLTVIKTRWZIY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 133.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.99
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 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile (CID 170282647) is 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C#N)cn2)n1.

What is the InChIKey of 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile?

The InChIKey is RJOLTVIKTRWZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O/c1-3-11-39-28(41)23-19-33-29(34-21-7-9-22(10-8-21)38-14-12-37(2)13-15-38)36-27(23)40(39)25-6-4-5-24(35-25)26-31-17-20(16-30)18-32-26/h3-10,17-19H,1,11-15H2,2H3,(H,33,34,36).

What are the key properties of 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile?

2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile has a molecular weight of 545.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170282647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).