[(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

C20H27BrN6O4 — CID 146307852

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]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H27BrN6O4/c1-3-25(20(29)30)13-10-11-7-8-12(13)26(11)19-22-17-15(18(28)24(19)2)16(21)23-27(17)14-6-4-5-9-31-14/h11-14H,3-10H2,1-2H3,(H,29,30)/t11-,12+,13+,14?/m0/s1
InChIKeyYWYMEPXFKJBEKL-OANWKOAXSA-N
MW495.38 g/mol
LogP2.70
Rot. Bonds4

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]-ethylcarbamic 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]-ethylcarbamic acid (PubChem CID 146307852) has the molecular formula C20H27BrN6O4 and a molecular weight of 495.38 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]-ethylcarbamic 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]-ethylcarbamic acid
PubChem CID146307852
Molecular FormulaC20H27BrN6O4
Molecular Weight495.38 g/mol
Exact Mass494.13
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]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H27BrN6O4/c1-3-25(20(29)30)13-10-11-7-8-12(13)26(11)19-22-17-15(18(28)24(19)2)16(21)23-27(17)14-6-4-5-9-31-14/h11-14H,3-10H2,1-2H3,(H,29,30)/t11-,12+,13+,14?/m0/s1
InChIKeyYWYMEPXFKJBEKL-OANWKOAXSA-N
XLogP2.70
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
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] 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
3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
CID 167556356
3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 167694401
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
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

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]-ethylcarbamic 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]-ethylcarbamic acid (CID 146307852) 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]-ethylcarbamic 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]-ethylcarbamic 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]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.
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]-ethylcarbamic acid?
The InChIKey is YWYMEPXFKJBEKL-OANWKOAXSA-N. The full InChI is InChI=1S/C20H27BrN6O4/c1-3-25(20(29)30)13-10-11-7-8-12(13)26(11)19-22-17-15(18(28)24(19)2)16(21)23-27(17)14-6-4-5-9-31-14/h11-14H,3-10H2,1-2H3,(H,29,30)/t11-,12+,13+,14?/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]-ethylcarbamic 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]-ethylcarbamic acid has a molecular weight of 495.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 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]-ethylcarbamic acid is sourced from PubChem (CID 146307852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).