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

C26H30N6O3S — CID 138523196

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

tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138523196) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138523196
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-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-c1ccsc1
• InChI: InChI=1S/C26H30N6O3S/c1-16(2)31-23(33)21-13-27-24(29-22(21)32(31)20-9-11-36-15-20)28-19-7-6-18-14-30(10-8-17(18)12-19)25(34)35-26(3,4)5/h6-7,9,11-13,15-16H,8,10,14H2,1-5H3,(H,27,28,29)
• InChIKey: SMQMBNAARDBWFG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138523196) is tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-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-c1ccsc1.

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

The InChIKey is SMQMBNAARDBWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-16(2)31-23(33)21-13-27-24(29-22(21)32(31)20-9-11-36-15-20)28-19-7-6-18-14-30(10-8-17(18)12-19)25(34)35-26(3,4)5/h6-7,9,11-13,15-16H,8,10,14H2,1-5H3,(H,27,28,29).

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

tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138523196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).