3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C24H26N8O — CID 162382101

About 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162382101) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 162382101
• Molecular Formula: C24H26N8O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COC[C@H]1C[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c3c(N)ncnc32)CN1
• InChI: InChI=1S/C24H26N8O/c1-14-29-20-9-15(4-8-21(20)31(14)17-5-6-17)3-7-19-22-23(25)27-13-28-24(22)32(30-19)18-10-16(12-33-2)26-11-18/h4,8-9,13,16-18,26H,5-6,10-12H2,1-2H3,(H2,25,27,28)/t16-,18+/m1/s1
• InChIKey: WJCQSEVCXAZXIW-AEFFLSMTSA-N
• XLogP: 2.35
• TPSA: 108.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 162382101) is 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COC[C@H]1C[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c3c(N)ncnc32)CN1.

What is the InChIKey of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is WJCQSEVCXAZXIW-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H26N8O/c1-14-29-20-9-15(4-8-21(20)31(14)17-5-6-17)3-7-19-22-23(25)27-13-28-24(22)32(30-19)18-10-16(12-33-2)26-11-18/h4,8-9,13,16-18,26H,5-6,10-12H2,1-2H3,(H2,25,27,28)/t16-,18+/m1/s1.

What are the key properties of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 442.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162382101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).