(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one

C28H32N6O3 — CID 134222442

IUPAC(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCC(C)C[C@H](O)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H32N6O3/c1-18(2)15-23(35)28(36)33-14-6-7-20(16-33)34-27-24(26(29)30-17-31-27)25(32-34)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23,35H,6-7,14-16H2,1-2H3,(H2,29,30,31)/t20-,23+/m1/s1
InChIKeyFJRBHAFKMTZLMO-OFNKIYASSA-N
MW500.60 g/mol
LogP4.44
Rot. Bonds7

About (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one

(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one (PubChem CID 134222442) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
PubChem CID134222442
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCC(C)C[C@H](O)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H32N6O3/c1-18(2)15-23(35)28(36)33-14-6-7-20(16-33)34-27-24(26(29)30-17-31-27)25(32-34)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23,35H,6-7,14-16H2,1-2H3,(H2,29,30,31)/t20-,23+/m1/s1
InChIKeyFJRBHAFKMTZLMO-OFNKIYASSA-N
XLogP4.44
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 122432644
(3R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 145124755
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 155787448
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one
CID 172547512
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444
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CID 122597709
1-[1-[1-[1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenylsulfonyl]ethenyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175840105
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CID 174236845
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one (CID 134222442) is (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one is CC(C)C[C@H](O)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The InChIKey is FJRBHAFKMTZLMO-OFNKIYASSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-18(2)15-23(35)28(36)33-14-6-7-20(16-33)34-27-24(26(29)30-17-31-27)25(32-34)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23,35H,6-7,14-16H2,1-2H3,(H2,29,30,31)/t20-,23+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one?
(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one has a molecular weight of 500.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 134222442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).