4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide

C26H34N8O2 — CID 156812836

About 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide

4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 156812836) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
• PubChem CID: 156812836
• Molecular Formula: C26H34N8O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.28
• IUPAC Name: 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)C2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21
• InChI: InChI=1S/C26H34N8O2/c1-33-8-5-19(15-33)30-24(35)17-3-4-18(21(9-17)36-2)14-34-22-20(13-29-34)31-25(27)32-23(22)28-12-16-10-26(11-16)6-7-26/h3-4,9,13,16,19H,5-8,10-12,14-15H2,1-2H3,(H,30,35)(H3,27,28,31,32)
• InChIKey: WLIFUDXCIODFPI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide?

The IUPAC name of 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide (CID 156812836) is 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide.

What is the SMILES notation for 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide?

The canonical SMILES for 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide is COc1cc(C(=O)NC2CCN(C)C2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21.

What is the InChIKey of 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide?

The InChIKey is WLIFUDXCIODFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-33-8-5-19(15-33)30-24(35)17-3-4-18(21(9-17)36-2)14-34-22-20(13-29-34)31-25(27)32-23(22)28-12-16-10-26(11-16)6-7-26/h3-4,9,13,16,19H,5-8,10-12,14-15H2,1-2H3,(H,30,35)(H3,27,28,31,32).

What are the key properties of 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide?

4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 490.61 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 156812836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).