tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid

C17H24ClN5O2 — CID 87094208

IUPACtert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Cn2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C17H24ClN5O2/c1-17(2,3)23(16(24)25)13-6-4-11(5-7-13)10-22-14-12(9-20-22)8-19-15(18)21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyMJMWSWPXMTYWEF-UHFFFAOYSA-N
MW365.87 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid

tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid (PubChem CID 87094208) has the molecular formula C17H24ClN5O2 and a molecular weight of 365.87 g/mol. Its IUPAC name is tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
PubChem CID87094208
Molecular FormulaC17H24ClN5O2
Molecular Weight365.87 g/mol
Exact Mass365.16
IUPAC Nametert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Cn2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C17H24ClN5O2/c1-17(2,3)23(16(24)25)13-6-4-11(5-7-13)10-22-14-12(9-20-22)8-19-15(18)21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25)
InChIKeyMJMWSWPXMTYWEF-UHFFFAOYSA-N
XLogP3.82
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 58056409
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
1-[(2S,5S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methylpyrrolidin-1-yl]ethanone
CID 165171954
1-[(2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 165171628
[(1R,2R)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]methanol
CID 165171963
6-chloro-1-[[(2S,5S)-5-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 165171615
6-chloro-1-ethylpyrazolo[3,4-d]pyrimidine
CID 58056412
1-[(2S,3R,4S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-fluoro-3-methylpyrrolidin-1-yl]ethanone
CID 165171984
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
3-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-2-one
CID 165171617
1-(cyclohexylmethyl)-6-methylpyrazolo[3,4-d]pyrimidine
CID 172599943
tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid (CID 87094208) is tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(Cn2ncc3cnc(Cl)nc32)CC1.
What is the InChIKey of tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid?
The InChIKey is MJMWSWPXMTYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O2/c1-17(2,3)23(16(24)25)13-6-4-11(5-7-13)10-22-14-12(9-20-22)8-19-15(18)21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid?
tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid has a molecular weight of 365.87 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87094208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).