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

C30H37N7O4 — CID 138522898

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

tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138522898) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138522898
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-c1ccnc(C(C)(C)O)c1
• InChI: InChI=1S/C30H37N7O4/c1-18(2)36-26(38)23-16-32-27(34-25(23)37(36)22-10-12-31-24(15-22)30(6,7)40)33-21-9-8-20-17-35(13-11-19(20)14-21)28(39)41-29(3,4)5/h8-10,12,14-16,18,40H,11,13,17H2,1-7H3,(H,32,33,34)
• InChIKey: MLVXQGISAAKXSE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 127.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138522898) is tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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-c1ccnc(C(C)(C)O)c1.

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

The InChIKey is MLVXQGISAAKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-18(2)36-26(38)23-16-32-27(34-25(23)37(36)22-10-12-31-24(15-22)30(6,7)40)33-21-9-8-20-17-35(13-11-19(20)14-21)28(39)41-29(3,4)5/h8-10,12,14-16,18,40H,11,13,17H2,1-7H3,(H,32,33,34).

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

tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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 559.67 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-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 138522898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).