tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate

C40H40BrN7O2 — CID 123527606

IUPACtert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(c2ncc3c(-c4cccc(Br)n4)[nH]nc3n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C40H40BrN7O2/c1-39(2,3)50-38(49)43-30-22-24-31(25-23-30)48(37-42-26-32-35(46-47-36(32)45-37)33-20-13-21-34(41)44-33)40(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-21,26,30-31H,22-25H2,1-3H3,(H,43,49)(H,42,45,46,47)
InChIKeyAUXIDZVSLINZRU-UHFFFAOYSA-N
MW730.71 g/mol
LogP8.81
Rot. Bonds8

About tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate (PubChem CID 123527606) has the molecular formula C40H40BrN7O2 and a molecular weight of 730.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate
PubChem CID123527606
Molecular FormulaC40H40BrN7O2
Molecular Weight730.71 g/mol
Exact Mass729.24
IUPAC Nametert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(c2ncc3c(-c4cccc(Br)n4)[nH]nc3n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C40H40BrN7O2/c1-39(2,3)50-38(49)43-30-22-24-31(25-23-30)48(37-42-26-32-35(46-47-36(32)45-37)33-20-13-21-34(41)44-33)40(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-21,26,30-31H,22-25H2,1-3H3,(H,43,49)(H,42,45,46,47)
InChIKeyAUXIDZVSLINZRU-UHFFFAOYSA-N
XLogP8.81
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
CID 137653224
tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
CID 127052540
US10844067, Example 27
CID 137249628
5-(1-(t-butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816904
tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22346585
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CID 57969739
butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate
CID 67014705
butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate
CID 67014981
(4-{3-[2-(3-trifluoromethyl-benzylamino)-pyrimidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino}-cyclohexyl)-carbamic acid tert-butyl ester
CID 68108548
(4-{3-[2-(3-fluoro-benzylamino)-pyrimidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino}-cyclohexyl)-carbamic acid tert-butyl ester
CID 68109028
(R)-tert-butyl 4-(5-cyano-3-fluoro-6-(1-trityl-1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)-2-isobutylpiperazine-1-carboxylate
CID 68252316
N-[4,6-Bis(4-fluorophenyl)-5-(4-pyridyl)-1H-pyrazolo[3,4-b]pyridin-3-ylmethyl]-1-(tert-butoxycarbonyl)piperidine-4-carboxamide
CID 68442973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate (CID 123527606) is tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(c2ncc3c(-c4cccc(Br)n4)[nH]nc3n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate?
The InChIKey is AUXIDZVSLINZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BrN7O2/c1-39(2,3)50-38(49)43-30-22-24-31(25-23-30)48(37-42-26-32-35(46-47-36(32)45-37)33-20-13-21-34(41)44-33)40(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-21,26,30-31H,22-25H2,1-3H3,(H,43,49)(H,42,45,46,47).
What are the key properties of tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate has a molecular weight of 730.71 g/mol, XLogP of 8.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-tritylamino]cyclohexyl]carbamate is sourced from PubChem (CID 123527606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).