[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone

C27H30N8O2 — CID 122432658

IUPAC[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)N2CCNCC2)C1
InChIInChI=1S/C27H30N8O2/c28-25-23-24(19-8-10-22(11-9-19)37-21-6-2-1-3-7-21)32-35(26(23)31-18-30-25)20-5-4-14-34(17-20)27(36)33-15-12-29-13-16-33/h1-3,6-11,18,20,29H,4-5,12-17H2,(H2,28,30,31)/t20-/m1/s1
InChIKeyAIMGYTMYABOPLC-HXUWFJFHSA-N
MW498.59 g/mol
LogP3.53
Rot. Bonds4

About [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone (PubChem CID 122432658) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone
PubChem CID122432658
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)N2CCNCC2)C1
InChIInChI=1S/C27H30N8O2/c28-25-23-24(19-8-10-22(11-9-19)37-21-6-2-1-3-7-21)32-35(26(23)31-18-30-25)20-5-4-14-34(17-20)27(36)33-15-12-29-13-16-33/h1-3,6-11,18,20,29H,4-5,12-17H2,(H2,28,30,31)/t20-/m1/s1
InChIKeyAIMGYTMYABOPLC-HXUWFJFHSA-N
XLogP3.53
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone (CID 122432658) is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)N2CCNCC2)C1.
What is the InChIKey of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone?
The InChIKey is AIMGYTMYABOPLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N8O2/c28-25-23-24(19-8-10-22(11-9-19)37-21-6-2-1-3-7-21)32-35(26(23)31-18-30-25)20-5-4-14-34(17-20)27(36)33-15-12-29-13-16-33/h1-3,6-11,18,20,29H,4-5,12-17H2,(H2,28,30,31)/t20-/m1/s1.
What are the key properties of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone?
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone has a molecular weight of 498.59 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 122432658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).