[(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

C18H23BrN6O4 — CID 146307961

IUPAC[(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
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)O)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C18H23BrN6O4/c1-23-16(26)13-14(19)22-25(12-4-2-3-7-29-12)15(13)21-17(23)24-9-5-6-11(24)10(8-9)20-18(27)28/h9-12,20H,2-8H2,1H3,(H,27,28)/t9-,10+,11+,12?/m0/s1
InChIKeyPTDDNTYDBVABIM-YZTHKRDXSA-N
MW467.32 g/mol
LogP1.97
Rot. Bonds3

About [(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

[(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 (PubChem CID 146307961) has the molecular formula C18H23BrN6O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146307961
Molecular FormulaC18H23BrN6O4
Molecular Weight467.32 g/mol
Exact Mass466.10
IUPAC Name[(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
SMILESCn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)O)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O
InChIInChI=1S/C18H23BrN6O4/c1-23-16(26)13-14(19)22-25(12-4-2-3-7-29-12)15(13)21-17(23)24-9-5-6-11(24)10(8-9)20-18(27)28/h9-12,20H,2-8H2,1H3,(H,27,28)/t9-,10+,11+,12?/m0/s1
InChIKeyPTDDNTYDBVABIM-YZTHKRDXSA-N
XLogP1.97
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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-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
tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 166027194
tert-butyl N-[(1R,2R)-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 175618808

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1c(N2[C@H]3CC[C@@H]2[C@H](NC(=O)O)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O.
What is the InChIKey of [(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?
The InChIKey is PTDDNTYDBVABIM-YZTHKRDXSA-N. The full InChI is InChI=1S/C18H23BrN6O4/c1-23-16(26)13-14(19)22-25(12-4-2-3-7-29-12)15(13)21-17(23)24-9-5-6-11(24)10(8-9)20-18(27)28/h9-12,20H,2-8H2,1H3,(H,27,28)/t9-,10+,11+,12?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 467.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146307961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).