tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H35N7O4 — CID 137464043

About tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 137464043) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 137464043
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C30H35N7O4/c1-7-14-36-26(38)22-17-31-27(34-25(22)37(36)24-10-8-9-23(33-24)30(5,6)40)32-21-12-11-19-13-15-35(18-20(19)16-21)28(39)41-29(2,3)4/h7-12,16-17,40H,1,13-15,18H2,2-6H3,(H,31,32,34)
• InChIKey: ABNVOWICYDCAEO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 137464043) is tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ABNVOWICYDCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-7-14-36-26(38)22-17-31-27(34-25(22)37(36)24-10-8-9-23(33-24)30(5,6)40)32-21-12-11-19-13-15-35(18-20(19)16-21)28(39)41-29(2,3)4/h7-12,16-17,40H,1,13-15,18H2,2-6H3,(H,31,32,34).

What are the key properties of tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 137464043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).