6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one

C29H33N7O2 — CID 138536940

About 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one

6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536940) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536940
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(C)=O)CC43CC3)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C29H33N7O2/c1-6-35-26(38)22-15-31-27(33-25(22)36(35)21-9-12-30-24(14-21)28(3,4)5)32-20-7-8-23-19(13-20)16-34(18(2)37)17-29(23)10-11-29/h7-9,12-15H,6,10-11,16-17H2,1-5H3,(H,31,32,33)
• InChIKey: YOCCFAHOZJBWFT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one (CID 138536940) is 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(C)=O)CC43CC3)nc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YOCCFAHOZJBWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-6-35-26(38)22-15-31-27(33-25(22)36(35)21-9-12-30-24(14-21)28(3,4)5)32-20-7-8-23-19(13-20)16-34(18(2)37)17-29(23)10-11-29/h7-9,12-15H,6,10-11,16-17H2,1-5H3,(H,31,32,33).

What are the key properties of 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 511.63 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).