[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

C30H28FN9O — CID 137230398

About [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137230398) has the molecular formula C30H28FN9O and a molecular weight of 549.61 g/mol. Its IUPAC name is [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

• Compound Name: [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137230398
• Molecular Formula: C30H28FN9O
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.24
• IUPAC Name: [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)c7ccccc7)c6)c(F)c45)nc23)CC1
• InChI: InChI=1S/C30H28FN9O/c1-39-10-12-40(13-11-39)23-9-5-8-21-27(23)36-29(35-21)28-24-22(37-38-28)17-33-26(25(24)31)19-14-20(16-32-15-19)34-30(41)18-6-3-2-4-7-18/h2-9,14-17,30,34,41H,10-13H2,1H3,(H,35,36)(H,37,38)
• InChIKey: BFKRXQYOLTWWLO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The IUPAC name of [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137230398) is [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

What is the SMILES notation for [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The canonical SMILES for [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(O)c7ccccc7)c6)c(F)c45)nc23)CC1.

What is the InChIKey of [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The InChIKey is BFKRXQYOLTWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O/c1-39-10-12-40(13-11-39)23-9-5-8-21-27(23)36-29(35-21)28-24-22(37-38-28)17-33-26(25(24)31)19-14-20(16-32-15-19)34-30(41)18-6-3-2-4-7-18/h2-9,14-17,30,34,41H,10-13H2,1H3,(H,35,36)(H,37,38).

What are the key properties of [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

[[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 549.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).