1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C31H30N6O3 — CID 72695151

IUPAC1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H30N6O3/c1-21(38)36-16-6-9-24(18-36)37-31-28(30(32)33-20-34-31)29(35-37)23-12-14-25(15-13-23)40-27-11-5-10-26(17-27)39-19-22-7-3-2-4-8-22/h2-5,7-8,10-15,17,20,24H,6,9,16,18-19H2,1H3,(H2,32,33,34)/t24-/m1/s1
InChIKeyZBAVSGVNOLHEOZ-XMMPIXPASA-N
MW534.62 g/mol
LogP5.63
Rot. Bonds7

About 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 72695151) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
PubChem CID72695151
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H30N6O3/c1-21(38)36-16-6-9-24(18-36)37-31-28(30(32)33-20-34-31)29(35-37)23-12-14-25(15-13-23)40-27-11-5-10-26(17-27)39-19-22-7-3-2-4-8-22/h2-5,7-8,10-15,17,20,24H,6,9,16,18-19H2,1H3,(H2,32,33,34)/t24-/m1/s1
InChIKeyZBAVSGVNOLHEOZ-XMMPIXPASA-N
XLogP5.63
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 72695151) is 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ZBAVSGVNOLHEOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H30N6O3/c1-21(38)36-16-6-9-24(18-36)37-31-28(30(32)33-20-34-31)29(35-37)23-12-14-25(15-13-23)40-27-11-5-10-26(17-27)39-19-22-7-3-2-4-8-22/h2-5,7-8,10-15,17,20,24H,6,9,16,18-19H2,1H3,(H2,32,33,34)/t24-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 534.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72695151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).