tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C31H35N9O4 — CID 172629169

About tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172629169) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 172629169
• Molecular Formula: C31H35N9O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)ncn4C)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C31H35N9O4/c1-6-14-39-28(41)22-18-32-29(34-20-10-11-24-23(17-20)33-19-37(24)5)36-27(22)40(39)25-8-7-9-26(35-25)43-21-12-15-38(16-13-21)30(42)44-31(2,3)4/h6-11,17-19,21H,1,12-16H2,2-5H3,(H,32,34,36)
• InChIKey: CJGVKJHEKPQSFA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172629169) is tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)ncn4C)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is CJGVKJHEKPQSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-6-14-39-28(41)22-18-32-29(34-20-10-11-24-23(17-20)33-19-37(24)5)36-27(22)40(39)25-8-7-9-26(35-25)43-21-12-15-38(16-13-21)30(42)44-31(2,3)4/h6-11,17-19,21H,1,12-16H2,2-5H3,(H,32,34,36).

What are the key properties of tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 172629169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).