tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate

C20H22ClN5O2 — CID 71010414

IUPACtert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-8-14(9-25)26-10-15(12-4-6-13(21)7-5-12)16-17(22)23-11-24-18(16)26/h4-7,10-11,14H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyZJSHBXARCJYGEV-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate

tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate (PubChem CID 71010414) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
PubChem CID71010414
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Nametert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-8-14(9-25)26-10-15(12-4-6-13(21)7-5-12)16-17(22)23-11-24-18(16)26/h4-7,10-11,14H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyZJSHBXARCJYGEV-UHFFFAOYSA-N
XLogP4.13
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1,2-dicarboxylate
CID 11038177
tert-butyl 3-[4-amino-5-[4-[[3-(2,2-dimethylpropanoyloxymethyl)triazol-4-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;ethane
CID 144629568
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 165404158
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160916178
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
1-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 18792858
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate (CID 71010414) is tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The InChIKey is ZJSHBXARCJYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-8-14(9-25)26-10-15(12-4-6-13(21)7-5-12)16-17(22)23-11-24-18(16)26/h4-7,10-11,14H,8-9H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71010414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).