[(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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Related Compounds

CID 24821094
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CID 73438222
CID 56963908
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CID 58223272
CID 58223272
CID 16126651
CID 16126651
CID 6539953
CID 6539953
CID 24821023
CID 24821023
CID 53346432
CID 53346432
CID 56835771
CID 56835771
CID 22346757
CID 22346757
CID 22347110
CID 22347110

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).