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

C24H35BrN6O4 — CID 153396998

IUPACtert-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
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C24H35BrN6O4/c1-6-29(23(33)35-24(2,3)4)16-13-14-10-11-15(16)30(14)22-26-20-18(21(32)28(22)5)19(25)27-31(20)17-9-7-8-12-34-17/h14-17H,6-13H2,1-5H3/t14-,15+,16+,17?/m0/s1
InChIKeyYFIOFCKJNZSWLP-MYAYHUAGSA-N
MW551.49 g/mol
LogP3.96
Rot. Bonds4

About 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

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 (PubChem CID 153396998) has the molecular formula C24H35BrN6O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153396998
Molecular FormulaC24H35BrN6O4
Molecular Weight551.49 g/mol
Exact Mass550.19
IUPAC Nametert-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
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C24H35BrN6O4/c1-6-29(23(33)35-24(2,3)4)16-13-14-10-11-15(16)30(14)22-26-20-18(21(32)28(22)5)19(25)27-31(20)17-9-7-8-12-34-17/h14-17H,6-13H2,1-5H3/t14-,15+,16+,17?/m0/s1
InChIKeyYFIOFCKJNZSWLP-MYAYHUAGSA-N
XLogP3.96
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is YFIOFCKJNZSWLP-MYAYHUAGSA-N. The full InChI is InChI=1S/C24H35BrN6O4/c1-6-29(23(33)35-24(2,3)4)16-13-14-10-11-15(16)30(14)22-26-20-18(21(32)28(22)5)19(25)27-31(20)17-9-7-8-12-34-17/h14-17H,6-13H2,1-5H3/t14-,15+,16+,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153396998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).