tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate

C16H20BrClN4O2 — CID 178177158

IUPACtert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C16H20BrClN4O2/c1-15(2,3)24-14(23)21-16(4)5-9(6-16)22-7-10(17)11-12(18)19-8-20-13(11)22/h7-9H,5-6H2,1-4H3,(H,21,23)
InChIKeyPSNXPPDKAJGIMU-UHFFFAOYSA-N
MW415.72 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate

tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate (PubChem CID 178177158) has the molecular formula C16H20BrClN4O2 and a molecular weight of 415.72 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
PubChem CID178177158
Molecular FormulaC16H20BrClN4O2
Molecular Weight415.72 g/mol
Exact Mass414.05
IUPAC Nametert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C16H20BrClN4O2/c1-15(2,3)24-14(23)21-16(4)5-9(6-16)22-7-10(17)11-12(18)19-8-20-13(11)22/h7-9H,5-6H2,1-4H3,(H,21,23)
InChIKeyPSNXPPDKAJGIMU-UHFFFAOYSA-N
XLogP4.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
CID 118119797
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid
CID 178177116
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460800
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate
CID 167460644
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
CID 86673569
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate
CID 167461160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate (CID 178177158) is tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate is CC1(NC(=O)OC(C)(C)C)CC(n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate?
The InChIKey is PSNXPPDKAJGIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN4O2/c1-15(2,3)24-14(23)21-16(4)5-9(6-16)22-7-10(17)11-12(18)19-8-20-13(11)22/h7-9H,5-6H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate?
tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate has a molecular weight of 415.72 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate is sourced from PubChem (CID 178177158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).