1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine

C27H22FN9 — CID 136943366

About 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 136943366) has the molecular formula C27H22FN9 and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
• PubChem CID: 136943366
• Molecular Formula: C27H22FN9
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
• SMILES: Cc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N7CC(N)C7)n6)cc45)nc23)c1
• InChI: InChI=1S/C27H22FN9/c1-14-5-15(7-16(28)6-14)18-3-2-4-20-25(18)34-27(33-20)26-19-8-21(31-10-22(19)35-36-26)23-9-30-11-24(32-23)37-12-17(29)13-37/h2-11,17H,12-13,29H2,1H3,(H,33,34)(H,35,36)
• InChIKey: UJQIEYFEWWIBSA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 125.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The IUPAC name of 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine (CID 136943366) is 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine.

What is the SMILES notation for 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The canonical SMILES for 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine is Cc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N7CC(N)C7)n6)cc45)nc23)c1.

What is the InChIKey of 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The InChIKey is UJQIEYFEWWIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN9/c1-14-5-15(7-16(28)6-14)18-3-2-4-20-25(18)34-27(33-20)26-19-8-21(31-10-22(19)35-36-26)23-9-30-11-24(32-23)37-12-17(29)13-37/h2-11,17H,12-13,29H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 491.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 136943366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).