tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H34N8O3 — CID 138523027

About tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138523027) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138523027
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccn(C2CC2)n1
• InChI: InChI=1S/C28H34N8O3/c1-17(2)35-25(37)22-15-29-26(31-24(22)36(35)23-11-13-34(32-23)21-8-9-21)30-20-7-6-18-10-12-33(16-19(18)14-20)27(38)39-28(3,4)5/h6-7,11,13-15,17,21H,8-10,12,16H2,1-5H3,(H,29,30,31)
• InChIKey: VCFVDPJYDRKEIC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138523027) is tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccn(C2CC2)n1.

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

The InChIKey is VCFVDPJYDRKEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-17(2)35-25(37)22-15-29-26(31-24(22)36(35)23-11-13-34(32-23)21-8-9-21)30-20-7-6-18-10-12-33(16-19(18)14-20)27(38)39-28(3,4)5/h6-7,11,13-15,17,21H,8-10,12,16H2,1-5H3,(H,29,30,31).

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

tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138523027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).