6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one

C20H17FN8O2 — CID 167159622

IUPAC6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCOc1cc(F)c2nc(-c3c(NCc4ncccn4)c4nn(C)cc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C20H17FN8O2/c1-29-9-13-17(28-29)18(24-8-14-22-4-3-5-23-14)15(20(30)26-13)19-25-12-7-10(31-2)6-11(21)16(12)27-19/h3-7,9,24H,8H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyUMABKGVSHZXUEQ-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.35
Rot. Bonds5

About 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one

6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 167159622) has the molecular formula C20H17FN8O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID167159622
Molecular FormulaC20H17FN8O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCOc1cc(F)c2nc(-c3c(NCc4ncccn4)c4nn(C)cc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C20H17FN8O2/c1-29-9-13-17(28-29)18(24-8-14-22-4-3-5-23-14)15(20(30)26-13)19-25-12-7-10(31-2)6-11(21)16(12)27-19/h3-7,9,24H,8H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyUMABKGVSHZXUEQ-UHFFFAOYSA-N
XLogP2.35
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one (CID 167159622) is 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one is COc1cc(F)c2nc(-c3c(NCc4ncccn4)c4nn(C)cc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is UMABKGVSHZXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O2/c1-29-9-13-17(28-29)18(24-8-14-22-4-3-5-23-14)15(20(30)26-13)19-25-12-7-10(31-2)6-11(21)16(12)27-19/h3-7,9,24H,8H2,1-2H3,(H,25,27)(H,26,30).
What are the key properties of 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 420.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-2-methyl-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 167159622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).