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

C28H33N7O2 — CID 127039971

IUPAC(2R)-2-amino-1-[(3R)-3-[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[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H33N7O2/c1-18(2)15-23(29)28(36)34-14-6-7-20(16-34)35-27-24(26(30)31-17-32-27)25(33-35)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23H,6-7,14-16,29H2,1-2H3,(H2,30,31,32)/t20-,23-/m1/s1
InChIKeyQLYJNZOOGSPPSH-NFBKMPQASA-N
MW499.62 g/mol
LogP4.40
Rot. Bonds7

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

(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 127039971) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID127039971
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name(2R)-2-amino-1-[(3R)-3-[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[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H33N7O2/c1-18(2)15-23(29)28(36)34-14-6-7-20(16-34)35-27-24(26(30)31-17-32-27)25(33-35)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23H,6-7,14-16,29H2,1-2H3,(H2,30,31,32)/t20-,23-/m1/s1
InChIKeyQLYJNZOOGSPPSH-NFBKMPQASA-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 (2R)-2-amino-1-[(3R)-3-[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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one (CID 127039971) is (2R)-2-amino-1-[(3R)-3-[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 (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3R)-3-[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[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is QLYJNZOOGSPPSH-NFBKMPQASA-N. The full InChI is InChI=1S/C28H33N7O2/c1-18(2)15-23(29)28(36)34-14-6-7-20(16-34)35-27-24(26(30)31-17-32-27)25(33-35)19-10-12-22(13-11-19)37-21-8-4-3-5-9-21/h3-5,8-13,17-18,20,23H,6-7,14-16,29H2,1-2H3,(H2,30,31,32)/t20-,23-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one?
(2R)-2-amino-1-[(3R)-3-[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 (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 127039971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).