N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine

C20H21N7O — CID 156846867

About N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine

N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 156846867) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine
• PubChem CID: 156846867
• Molecular Formula: C20H21N7O
• Molecular Weight: 375.44 g/mol
• Exact Mass: 375.18
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine
• SMILES: c1ccc2[nH]c(CNc3nn(C4CCOC4)c4nc(C5CC5)cnc34)nc2c1
• InChI: InChI=1S/C20H21N7O/c1-2-4-15-14(3-1)23-17(24-15)10-22-19-18-20(25-16(9-21-18)12-5-6-12)27(26-19)13-7-8-28-11-13/h1-4,9,12-13H,5-8,10-11H2,(H,22,26)(H,23,24)
• InChIKey: QTDUSCJSFGRYOU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine (CID 156846867) is N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine is c1ccc2[nH]c(CNc3nn(C4CCOC4)c4nc(C5CC5)cnc34)nc2c1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine?

The InChIKey is QTDUSCJSFGRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-2-4-15-14(3-1)23-17(24-15)10-22-19-18-20(25-16(9-21-18)12-5-6-12)27(26-19)13-7-8-28-11-13/h1-4,9,12-13H,5-8,10-11H2,(H,22,26)(H,23,24).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine?

N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 375.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 156846867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).