[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone

C29H38N8O2 — CID 156812845

About [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone

[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone (PubChem CID 156812845) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone.

Molecular Properties

• Compound Name: [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
• PubChem CID: 156812845
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)ccc1Cn1nc(C)c2nc(N)nc(NCC3CC4(CC4)C3)c21
• InChI: InChI=1S/C29H38N8O2/c1-17-24-25(26(33-28(30)32-24)31-11-18-9-29(10-18)6-7-29)37(34-17)16-20-5-4-19(8-23(20)39-3)27(38)36-14-21-12-35(2)13-22(21)15-36/h4-5,8,18,21-22H,6-7,9-16H2,1-3H3,(H3,30,31,32,33)/t21-,22+
• InChIKey: ATRCNAGMXZRQGO-SZPZYZBQSA-N
• XLogP: 3.01
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone?

The IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone (CID 156812845) is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone.

What is the SMILES notation for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone?

The canonical SMILES for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)ccc1Cn1nc(C)c2nc(N)nc(NCC3CC4(CC4)C3)c21.

What is the InChIKey of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone?

The InChIKey is ATRCNAGMXZRQGO-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-17-24-25(26(33-28(30)32-24)31-11-18-9-29(10-18)6-7-29)37(34-17)16-20-5-4-19(8-23(20)39-3)27(38)36-14-21-12-35(2)13-22(21)15-36/h4-5,8,18,21-22H,6-7,9-16H2,1-3H3,(H3,30,31,32,33)/t21-,22+.

What are the key properties of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone?

[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone has a molecular weight of 530.68 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone is sourced from PubChem (CID 156812845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).