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

C29H38N8O3 — CID 138523005

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

tert-butyl 6-[[1-(1-tert-butylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138523005) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is tert-butyl 6-[[1-(1-tert-butylpyrazol-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 6-[[1-(1-tert-butylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138523005
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: tert-butyl 6-[[1-(1-tert-butylpyrazol-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)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1ccn(C(C)(C)C)n1
• InChI: InChI=1S/C29H38N8O3/c1-18(2)36-25(38)22-16-30-26(32-24(22)37(36)23-12-14-35(33-23)28(3,4)5)31-21-10-9-20-17-34(13-11-19(20)15-21)27(39)40-29(6,7)8/h9-10,12,14-16,18H,11,13,17H2,1-8H3,(H,30,31,32)
• InChIKey: NGBDBUCSGIMOAG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-(1-tert-butylpyrazol-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 6-[[1-(1-tert-butylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138523005) is tert-butyl 6-[[1-(1-tert-butylpyrazol-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 6-[[1-(1-tert-butylpyrazol-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 6-[[1-(1-tert-butylpyrazol-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)CCN(C(=O)OC(C)(C)C)C4)nc2n1-c1ccn(C(C)(C)C)n1.

What is the InChIKey of tert-butyl 6-[[1-(1-tert-butylpyrazol-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 NGBDBUCSGIMOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-18(2)36-25(38)22-16-30-26(32-24(22)37(36)23-12-14-35(33-23)28(3,4)5)31-21-10-9-20-17-34(13-11-19(20)15-21)27(39)40-29(6,7)8/h9-10,12,14-16,18H,11,13,17H2,1-8H3,(H,30,31,32).

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

tert-butyl 6-[[1-(1-tert-butylpyrazol-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 546.68 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[1-(1-tert-butylpyrazol-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 138523005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).