4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide

C20H22N8OS — CID 118699747

About 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide (PubChem CID 118699747) has the molecular formula C20H22N8OS and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 118699747
• Molecular Formula: C20H22N8OS
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.16
• IUPAC Name: 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide
• SMILES: CC1=CNC(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)S1
• InChI: InChI=1S/C20H22N8OS/c1-11-8-23-20(30-11)26-19(29)13-4-2-12(3-5-13)16-15-17(21)24-10-25-18(15)28(27-16)14-6-7-22-9-14/h2-5,8,10,14,20,22-23H,6-7,9H2,1H3,(H,26,29)(H2,21,24,25)/t14-,20?/m1/s1
• InChIKey: GQRWOJKZXRAFLA-QMRFKDRMSA-N
• XLogP: 1.82
• TPSA: 122.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide (CID 118699747) is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide is CC1=CNC(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)S1.

What is the InChIKey of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide?

The InChIKey is GQRWOJKZXRAFLA-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H22N8OS/c1-11-8-23-20(30-11)26-19(29)13-4-2-12(3-5-13)16-15-17(21)24-10-25-18(15)28(27-16)14-6-7-22-9-14/h2-5,8,10,14,20,22-23H,6-7,9H2,1H3,(H,26,29)(H2,21,24,25)/t14-,20?/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide?

4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide has a molecular weight of 422.52 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 118699747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).