4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine

C22H20FN9 — CID 136942688

IUPAC4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncnc6)c(F)c45)nc23)CC1
InChIInChI=1S/C22H20FN9/c1-31-5-7-32(8-6-31)16-4-2-3-14-20(16)28-22(27-14)21-17-15(29-30-21)11-26-19(18(17)23)13-9-24-12-25-10-13/h2-4,9-12H,5-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyUISOCECWJRKSGH-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.85
Rot. Bonds3

About 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine

4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942688) has the molecular formula C22H20FN9 and a molecular weight of 429.46 g/mol. Its IUPAC name is 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
PubChem CID136942688
Molecular FormulaC22H20FN9
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Name4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncnc6)c(F)c45)nc23)CC1
InChIInChI=1S/C22H20FN9/c1-31-5-7-32(8-6-31)16-4-2-3-14-20(16)28-22(27-14)21-17-15(29-30-21)11-26-19(18(17)23)13-9-24-12-25-10-13/h2-4,9-12H,5-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyUISOCECWJRKSGH-UHFFFAOYSA-N
XLogP2.85
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 136942676
N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 136942680
4-fluoro-3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 137102119
4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 136942818
5-[4-fluoro-3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 137102168
4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 136943925
4-fluoro-3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 136944028
N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136943989
N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137057441
N,N-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
CID 135928483
5-(5-fluoro-3-pyridinyl)-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145038352
4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
CID 135566451

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine (CID 136942688) is 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncnc6)c(F)c45)nc23)CC1.
What is the InChIKey of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is UISOCECWJRKSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9/c1-31-5-7-32(8-6-31)16-4-2-3-14-20(16)28-22(27-14)21-17-15(29-30-21)11-26-19(18(17)23)13-9-24-12-25-10-13/h2-4,9-12H,5-8H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine?
4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 429.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).