(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

C28H33N7O2 — CID 145124755

IUPAC(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
SMILESCC[C@@H](C)C(N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H33N7O2/c1-3-18(2)24(29)28(36)34-15-7-8-20(16-34)35-27-23(26(30)31-17-32-27)25(33-35)19-11-13-22(14-12-19)37-21-9-5-4-6-10-21/h4-6,9-14,17-18,20,24H,3,7-8,15-16,29H2,1-2H3,(H2,30,31,32)/t18-,20-,24?/m1/s1
InChIKeySTGQGYIZOGKZHX-YUBCUAJFSA-N
MW499.62 g/mol
LogP4.40
Rot. Bonds7

About (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

(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 (PubChem CID 145124755) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145124755
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name(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
SMILESCC[C@@H](C)C(N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H33N7O2/c1-3-18(2)24(29)28(36)34-15-7-8-20(16-34)35-27-23(26(30)31-17-32-27)25(33-35)19-11-13-22(14-12-19)37-21-9-5-4-6-10-21/h4-6,9-14,17-18,20,24H,3,7-8,15-16,29H2,1-2H3,(H2,30,31,32)/t18-,20-,24?/m1/s1
InChIKeySTGQGYIZOGKZHX-YUBCUAJFSA-N
XLogP4.40
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
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
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
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
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
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(diethylaminomethyl)prop-2-en-1-one
CID 174238224
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
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
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one
CID 174236845
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (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?
The InChIKey is STGQGYIZOGKZHX-YUBCUAJFSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-3-18(2)24(29)28(36)34-15-7-8-20(16-34)35-27-23(26(30)31-17-32-27)25(33-35)19-11-13-22(14-12-19)37-21-9-5-4-6-10-21/h4-6,9-14,17-18,20,24H,3,7-8,15-16,29H2,1-2H3,(H2,30,31,32)/t18-,20-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145124755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).