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

C33H39N9O4 — CID 172628785

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

tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172628785) has the molecular formula C33H39N9O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 172628785
• Molecular Formula: C33H39N9O4
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.31
• IUPAC Name: tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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(cnn4C)c3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)n1
• InChI: InChI=1S/C33H39N9O4/c1-8-15-41-29(43)24-20-34-30(36-22-12-13-25-21(17-22)19-35-39(25)7)38-28(24)42(41)26-10-9-11-27(37-26)45-23-14-16-40(33(5,6)18-23)31(44)46-32(2,3)4/h8-13,17,19-20,23H,1,14-16,18H2,2-7H3,(H,34,36,38)
• InChIKey: MESQMHUXDFDSQH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.35
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 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172628785) is tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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(cnn4C)c3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)n1.

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

The InChIKey is MESQMHUXDFDSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O4/c1-8-15-41-29(43)24-20-34-30(36-22-12-13-25-21(17-22)19-35-39(25)7)38-28(24)42(41)26-10-9-11-27(37-26)45-23-14-16-40(33(5,6)18-23)31(44)46-32(2,3)4/h8-13,17,19-20,23H,1,14-16,18H2,2-7H3,(H,34,36,38).

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

tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 625.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-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 172628785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).