tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate

C18H28N6O3 — CID 137268196

IUPACtert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1
InChIInChI=1S/C18H28N6O3/c1-17(2,3)24-13-12(9-19-24)14(25)22-15(21-13)23-8-7-11(10-23)20-16(26)27-18(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,20,26)(H,21,22,25)
InChIKeyCRLAKYKSTLKDEL-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate (PubChem CID 137268196) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate
PubChem CID137268196
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Nametert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1
InChIInChI=1S/C18H28N6O3/c1-17(2,3)24-13-12(9-19-24)14(25)22-15(21-13)23-8-7-11(10-23)20-16(26)27-18(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,20,26)(H,21,22,25)
InChIKeyCRLAKYKSTLKDEL-UHFFFAOYSA-N
XLogP1.98
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperidin-3-yl]butanamide
CID 137263131
1-tert-butyl-6-[3-(fluoromethyl)pyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146108984
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
tert-butyl N-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 156555085
tert-butyl N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 135630848
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
1-tert-butyl-6-(2,3-dimethylpyrrolidin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263202
4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 137061318
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
1-tert-butyl-6-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate (CID 137268196) is tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1.
What is the InChIKey of tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is CRLAKYKSTLKDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-17(2,3)24-13-12(9-19-24)14(25)22-15(21-13)23-8-7-11(10-23)20-16(26)27-18(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,20,26)(H,21,22,25).
What are the key properties of tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 137268196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).