tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

C16H20BrClN4O2 — CID 90311851

IUPACtert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C16H20BrClN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyFVNVDKTTZQODQB-SNVBAGLBSA-N
MW415.72 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 90311851) has the molecular formula C16H20BrClN4O2 and a molecular weight of 415.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID90311851
Molecular FormulaC16H20BrClN4O2
Molecular Weight415.72 g/mol
Exact Mass414.05
IUPAC Nametert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C16H20BrClN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyFVNVDKTTZQODQB-SNVBAGLBSA-N
XLogP4.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
CID 178177158
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460800
tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
CID 170007662
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
CID 118119797
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (CID 90311851) is tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is FVNVDKTTZQODQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20BrClN4O2/c1-16(2,3)24-15(23)21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 415.72 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90311851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).