1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one

C32H39FN8O3 — CID 118140445

IUPAC1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(O)cc4)CC3)c2F)C1
InChIInChI=1S/C32H39FN8O3/c1-32(2,44)18-27(43)40-12-5-6-23(21-40)35-30-28(33)31(37-29(36-30)25-19-34-41-13-4-3-7-26(25)41)39-16-14-38(15-17-39)20-22-8-10-24(42)11-9-22/h3-4,7-11,13,19,23,42,44H,5-6,12,14-18,20-21H2,1-2H3,(H,35,36,37)/t23-/m1/s1
InChIKeyWPJHSXUMADDKJM-HSZRJFAPSA-N
MW602.72 g/mol
LogP3.52
Rot. Bonds8

About 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 118140445) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID118140445
Molecular FormulaC32H39FN8O3
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Name1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCC(C)(O)CC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(O)cc4)CC3)c2F)C1
InChIInChI=1S/C32H39FN8O3/c1-32(2,44)18-27(43)40-12-5-6-23(21-40)35-30-28(33)31(37-29(36-30)25-19-34-41-13-4-3-7-26(25)41)39-16-14-38(15-17-39)20-22-8-10-24(42)11-9-22/h3-4,7-11,13,19,23,42,44H,5-6,12,14-18,20-21H2,1-2H3,(H,35,36,37)/t23-/m1/s1
InChIKeyWPJHSXUMADDKJM-HSZRJFAPSA-N
XLogP3.52
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 118140445) is 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(O)cc4)CC3)c2F)C1.
What is the InChIKey of 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is WPJHSXUMADDKJM-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H39FN8O3/c1-32(2,44)18-27(43)40-12-5-6-23(21-40)35-30-28(33)31(37-29(36-30)25-19-34-41-13-4-3-7-26(25)41)39-16-14-38(15-17-39)20-22-8-10-24(42)11-9-22/h3-4,7-11,13,19,23,42,44H,5-6,12,14-18,20-21H2,1-2H3,(H,35,36,37)/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 602.72 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-fluoro-6-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 118140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).