tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C22H31BrN6O4 — CID 175618931

IUPACtert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCn1c(N2C3CC[C@H]2C[C@H]3NC(=O)OC(C)(C)C)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C22H31BrN6O4/c1-22(2,3)33-21(31)24-13-11-12-8-9-14(13)28(12)20-25-18-16(19(30)27(20)4)17(23)26-29(18)15-7-5-6-10-32-15/h12-15H,5-11H2,1-4H3,(H,24,31)/t12-,13+,14?,15?/m0/s1
InChIKeyJXFDTCHUIGMIIS-ZUJMUWTESA-N
MW523.43 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 175618931) has the molecular formula C22H31BrN6O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID175618931
Molecular FormulaC22H31BrN6O4
Molecular Weight523.43 g/mol
Exact Mass522.16
IUPAC Nametert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCn1c(N2C3CC[C@H]2C[C@H]3NC(=O)OC(C)(C)C)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C22H31BrN6O4/c1-22(2,3)33-21(31)24-13-11-12-8-9-14(13)28(12)20-25-18-16(19(30)27(20)4)17(23)26-29(18)15-7-5-6-10-32-15/h12-15H,5-11H2,1-4H3,(H,24,31)/t12-,13+,14?,15?/m0/s1
InChIKeyJXFDTCHUIGMIIS-ZUJMUWTESA-N
XLogP3.23
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-ethylcarbamic acid
CID 146307852
[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl] N-ethylcarbamate
CID 146307853
[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-methylcarbamic acid
CID 146307882
[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl] N-methylcarbamate
CID 146307883
[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 146307961
tert-butyl N-[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 150757779
tert-butyl N-[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
CID 151923069
tert-butyl N-[(1R,2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-ethylcarbamate
CID 153396998
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380642
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381511

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 175618931) is tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is Cn1c(N2C3CC[C@H]2C[C@H]3NC(=O)OC(C)(C)C)nc2c(c(Br)nn2C2CCCCO2)c1=O.
What is the InChIKey of tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is JXFDTCHUIGMIIS-ZUJMUWTESA-N. The full InChI is InChI=1S/C22H31BrN6O4/c1-22(2,3)33-21(31)24-13-11-12-8-9-14(13)28(12)20-25-18-16(19(30)27(20)4)17(23)26-29(18)15-7-5-6-10-32-15/h12-15H,5-11H2,1-4H3,(H,24,31)/t12-,13+,14?,15?/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 523.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S)-7-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 175618931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).