tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate

C16H22ClN5O2 — CID 165171947

IUPACtert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate
SMILESCc1nn(C2CC(CNC(=O)OC(C)(C)C)C2)c2nc(Cl)ncc12
InChIInChI=1S/C16H22ClN5O2/c1-9-12-8-18-14(17)20-13(12)22(21-9)11-5-10(6-11)7-19-15(23)24-16(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,23)
InChIKeyXIFVTLDMSYLFCL-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate

tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate (PubChem CID 165171947) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate
PubChem CID165171947
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Nametert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate
SMILESCc1nn(C2CC(CNC(=O)OC(C)(C)C)C2)c2nc(Cl)ncc12
InChIInChI=1S/C16H22ClN5O2/c1-9-12-8-18-14(17)20-13(12)22(21-9)11-5-10(6-11)7-19-15(23)24-16(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,23)
InChIKeyXIFVTLDMSYLFCL-UHFFFAOYSA-N
XLogP3.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
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tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
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tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
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tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
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tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate (CID 165171947) is tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate is Cc1nn(C2CC(CNC(=O)OC(C)(C)C)C2)c2nc(Cl)ncc12.
What is the InChIKey of tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate?
The InChIKey is XIFVTLDMSYLFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-9-12-8-18-14(17)20-13(12)22(21-9)11-5-10(6-11)7-19-15(23)24-16(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate?
tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate has a molecular weight of 351.84 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate is sourced from PubChem (CID 165171947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).