[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C26H32FN5O3 — CID 136507898

IUPAC[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3C[C@@H](C)N(CC4CCOCC4)C[C@@H]3C)c12
InChIInChI=1S/C26H32FN5O3/c1-15-13-32(16(2)12-31(15)14-18-6-8-35-9-7-18)26(34)21-11-23(20-5-4-19(33)10-22(20)27)28-25-24(21)17(3)29-30-25/h4-5,10-11,15-16,18,33H,6-9,12-14H2,1-3H3,(H,28,29,30)/t15-,16+/m1/s1
InChIKeyGHXSQIYLTVMBIL-CVEARBPZSA-N
MW481.57 g/mol
LogP3.74
Rot. Bonds4

About [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 136507898) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID136507898
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3C[C@@H](C)N(CC4CCOCC4)C[C@@H]3C)c12
InChIInChI=1S/C26H32FN5O3/c1-15-13-32(16(2)12-31(15)14-18-6-8-35-9-7-18)26(34)21-11-23(20-5-4-19(33)10-22(20)27)28-25-24(21)17(3)29-30-25/h4-5,10-11,15-16,18,33H,6-9,12-14H2,1-3H3,(H,28,29,30)/t15-,16+/m1/s1
InChIKeyGHXSQIYLTVMBIL-CVEARBPZSA-N
XLogP3.74
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 136507898) is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3C[C@@H](C)N(CC4CCOCC4)C[C@@H]3C)c12.
What is the InChIKey of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is GHXSQIYLTVMBIL-CVEARBPZSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-15-13-32(16(2)12-31(15)14-18-6-8-35-9-7-18)26(34)21-11-23(20-5-4-19(33)10-22(20)27)28-25-24(21)17(3)29-30-25/h4-5,10-11,15-16,18,33H,6-9,12-14H2,1-3H3,(H,28,29,30)/t15-,16+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 481.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 136507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).