[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol

C28H28FN9O — CID 137109621

IUPAC[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cn(C)nc6CO)nc45)nc23)c1
InChIInChI=1S/C28H28FN9O/c1-37(2)10-9-30-18-12-16(11-17(29)13-18)19-5-4-6-22-25(19)33-28(32-22)27-26-23(34-35-27)8-7-21(31-26)20-14-38(3)36-24(20)15-39/h4-8,11-14,30,39H,9-10,15H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBPNLCGDPJLLPKP-UHFFFAOYSA-N
MW525.59 g/mol
LogP4.17
Rot. Bonds8

About [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol

[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol (PubChem CID 137109621) has the molecular formula C28H28FN9O and a molecular weight of 525.59 g/mol. Its IUPAC name is [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol
PubChem CID137109621
Molecular FormulaC28H28FN9O
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC Name[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cn(C)nc6CO)nc45)nc23)c1
InChIInChI=1S/C28H28FN9O/c1-37(2)10-9-30-18-12-16(11-17(29)13-18)19-5-4-6-22-25(19)33-28(32-22)27-26-23(34-35-27)8-7-21(31-26)20-14-38(3)36-24(20)15-39/h4-8,11-14,30,39H,9-10,15H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBPNLCGDPJLLPKP-UHFFFAOYSA-N
XLogP4.17
TPSA123.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol?
The IUPAC name of [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol (CID 137109621) is [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol.
What is the SMILES notation for [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol?
The canonical SMILES for [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cn(C)nc6CO)nc45)nc23)c1.
What is the InChIKey of [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol?
The InChIKey is BPNLCGDPJLLPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O/c1-37(2)10-9-30-18-12-16(11-17(29)13-18)19-5-4-6-22-25(19)33-28(32-22)27-26-23(34-35-27)8-7-21(31-26)20-14-38(3)36-24(20)15-39/h4-8,11-14,30,39H,9-10,15H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol?
[4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol has a molecular weight of 525.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 137109621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).