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

C28H33N7O2 — CID 134222444

IUPAC(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H33N7O2/c1-18(2)16-23(29)28(36)34-14-12-20(13-15-34)35-27-24(26(30)31-17-32-27)25(33-35)19-8-10-22(11-9-19)37-21-6-4-3-5-7-21/h3-11,17-18,20,23H,12-16,29H2,1-2H3,(H2,30,31,32)/t23-/m0/s1
InChIKeyFIEAYJWHCAUPAM-QHCPKHFHSA-N
MW499.62 g/mol
LogP4.40
Rot. Bonds7

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

(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 134222444) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID134222444
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H33N7O2/c1-18(2)16-23(29)28(36)34-14-12-20(13-15-34)35-27-24(26(30)31-17-32-27)25(33-35)19-8-10-22(11-9-19)37-21-6-4-3-5-7-21/h3-11,17-18,20,23H,12-16,29H2,1-2H3,(H2,30,31,32)/t23-/m0/s1
InChIKeyFIEAYJWHCAUPAM-QHCPKHFHSA-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 (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

(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
2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 152692680
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
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
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-3-en-1-one
CID 78319034
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
[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone
CID 174716641
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
4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid
CID 155345368
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-ethenylsulfonylmethanone
CID 78318121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (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) is (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is FIEAYJWHCAUPAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-18(2)16-23(29)28(36)34-14-12-20(13-15-34)35-27-24(26(30)31-17-32-27)25(33-35)19-8-10-22(11-9-19)37-21-6-4-3-5-7-21/h3-11,17-18,20,23H,12-16,29H2,1-2H3,(H2,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-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 (2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 134222444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).