tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C34H36N6O3 — CID 171042836

IUPACtert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C34H36N6O3/c1-34(2,3)43-33(41)37-31-29-30(25-16-18-28(19-17-25)42-27-14-8-5-9-15-27)38-40(32(29)36-23-35-31)26-13-10-20-39(22-26)21-24-11-6-4-7-12-24/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37,41)/t26-/m1/s1
InChIKeyNMGZKXYOINDQBA-AREMUKBSSA-N
MW576.70 g/mol
LogP7.47
Rot. Bonds7

About tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 171042836) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
PubChem CID171042836
Molecular FormulaC34H36N6O3
Molecular Weight576.70 g/mol
Exact Mass576.28
IUPAC Nametert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C34H36N6O3/c1-34(2,3)43-33(41)37-31-29-30(25-16-18-28(19-17-25)42-27-14-8-5-9-15-27)38-40(32(29)36-23-35-31)26-13-10-20-39(22-26)21-24-11-6-4-7-12-24/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37,41)/t26-/m1/s1
InChIKeyNMGZKXYOINDQBA-AREMUKBSSA-N
XLogP7.47
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 151590383
3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide
CID 169433383
1-(1-benzylpiperidin-3-yl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90446756
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
[2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate
CID 121486119
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
CID 58223313
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
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
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 122432644
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 171042836) is tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is NMGZKXYOINDQBA-AREMUKBSSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-34(2,3)43-33(41)37-31-29-30(25-16-18-28(19-17-25)42-27-14-8-5-9-15-27)38-40(32(29)36-23-35-31)26-13-10-20-39(22-26)21-24-11-6-4-7-12-24/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37,41)/t26-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?
tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 576.70 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3R)-1-benzylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 171042836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).