1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol

C20H25FN6O — CID 67949785

IUPAC1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol
SMILESCC(C)CC1(O)CNCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C20H25FN6O/c1-13(2)10-20(28)11-22-8-9-27(12-20)16-6-5-15(21)18(24-16)17-14-4-3-7-23-19(14)26-25-17/h3-7,13,22,28H,8-12H2,1-2H3,(H,23,25,26)
InChIKeyUWHJXTQBTKBCQW-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.35
Rot. Bonds4

About 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol

1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol (PubChem CID 67949785) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol
PubChem CID67949785
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol
SMILESCC(C)CC1(O)CNCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C20H25FN6O/c1-13(2)10-20(28)11-22-8-9-27(12-20)16-6-5-15(21)18(24-16)17-14-4-3-7-23-19(14)26-25-17/h3-7,13,22,28H,8-12H2,1-2H3,(H,23,25,26)
InChIKeyUWHJXTQBTKBCQW-UHFFFAOYSA-N
XLogP2.35
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol?
The IUPAC name of 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol (CID 67949785) is 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol is CC(C)CC1(O)CNCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.
What is the InChIKey of 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol?
The InChIKey is UWHJXTQBTKBCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-13(2)10-20(28)11-22-8-9-27(12-20)16-6-5-15(21)18(24-16)17-14-4-3-7-23-19(14)26-25-17/h3-7,13,22,28H,8-12H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol?
1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol has a molecular weight of 384.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 67949785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).