[(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

C20H27BrN6O4 — CID 146307853

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] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H27BrN6O4/c1-3-22-20(29)31-13-10-11-7-8-12(13)26(11)19-23-17-15(18(28)25(19)2)16(21)24-27(17)14-6-4-5-9-30-14/h11-14H,3-10H2,1-2H3,(H,22,29)/t11-,12+,13+,14?/m0/s1
InChIKeyBIRCGSSLZNFCSU-OANWKOAXSA-N
MW495.38 g/mol
LogP2.45
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] N-ethylcarbamate

[(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 (PubChem CID 146307853) 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] N-ethylcarbamate.

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] N-ethylcarbamate
PubChem CID146307853
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] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H27BrN6O4/c1-3-22-20(29)31-13-10-11-7-8-12(13)26(11)19-23-17-15(18(28)25(19)2)16(21)24-27(17)14-6-4-5-9-30-14/h11-14H,3-10H2,1-2H3,(H,22,29)/t11-,12+,13+,14?/m0/s1
InChIKeyBIRCGSSLZNFCSU-OANWKOAXSA-N
XLogP2.45
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 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]-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-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381511
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] N-ethylcarbamate?
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] N-ethylcarbamate (CID 146307853) 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] N-ethylcarbamate.
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] N-ethylcarbamate?
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] N-ethylcarbamate is CCNC(=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] N-ethylcarbamate?
The InChIKey is BIRCGSSLZNFCSU-OANWKOAXSA-N. The full InChI is InChI=1S/C20H27BrN6O4/c1-3-22-20(29)31-13-10-11-7-8-12(13)26(11)19-23-17-15(18(28)25(19)2)16(21)24-27(17)14-6-4-5-9-30-14/h11-14H,3-10H2,1-2H3,(H,22,29)/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] N-ethylcarbamate?
[(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 has a molecular weight of 495.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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] N-ethylcarbamate is sourced from PubChem (CID 146307853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).