tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate

C22H24IN7O2 — CID 166070588

IUPACtert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)[nH]nc3n2)CC1
InChIInChI=1S/C22H24IN7O2/c1-21(2,3)32-20(31)27-22(14-7-5-4-6-8-14)9-11-30(12-10-22)19-25-15(13-24)16-17(23)28-29-18(16)26-19/h4-8H,9-12H2,1-3H3,(H,27,31)(H,25,26,28,29)
InChIKeyUVKZLVKHYLFAIN-UHFFFAOYSA-N
MW545.39 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate (PubChem CID 166070588) has the molecular formula C22H24IN7O2 and a molecular weight of 545.39 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
PubChem CID166070588
Molecular FormulaC22H24IN7O2
Molecular Weight545.39 g/mol
Exact Mass545.10
IUPAC Nametert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)[nH]nc3n2)CC1
InChIInChI=1S/C22H24IN7O2/c1-21(2,3)32-20(31)27-22(14-7-5-4-6-8-14)9-11-30(12-10-22)19-25-15(13-24)16-17(23)28-29-18(16)26-19/h4-8H,9-12H2,1-3H3,(H,27,31)(H,25,26,28,29)
InChIKeyUVKZLVKHYLFAIN-UHFFFAOYSA-N
XLogP3.85
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl]carbamate
CID 166070704
tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070591
[1-[3-(4-chloro-2-methylindazol-5-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl]carbamic acid
CID 175804955
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
CID 166652870
6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070735
tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
CID 156525174
[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl] carbamate
CID 170319734
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
CID 166652913
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
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tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate (CID 166070588) is tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2nc(C#N)c3c(I)[nH]nc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate?
The InChIKey is UVKZLVKHYLFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN7O2/c1-21(2,3)32-20(31)27-22(14-7-5-4-6-8-14)9-11-30(12-10-22)19-25-15(13-24)16-17(23)28-29-18(16)26-19/h4-8H,9-12H2,1-3H3,(H,27,31)(H,25,26,28,29).
What are the key properties of tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate has a molecular weight of 545.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 166070588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).