tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate

C22H24Cl2N4O3 — CID 168993191

IUPACtert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(-n3c(Cl)cc4c(Cl)ncnc43)cc2)CO1
InChIInChI=1S/C22H24Cl2N4O3/c1-13-10-27(21(29)31-22(2,3)4)17(11-30-13)14-5-7-15(8-6-14)28-18(23)9-16-19(24)25-12-26-20(16)28/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyUGVHMLFELDQPKC-DYVFJYSZSA-N
MW463.37 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate

tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate (PubChem CID 168993191) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate
PubChem CID168993191
Molecular FormulaC22H24Cl2N4O3
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nametert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(-n3c(Cl)cc4c(Cl)ncnc43)cc2)CO1
InChIInChI=1S/C22H24Cl2N4O3/c1-13-10-27(21(29)31-22(2,3)4)17(11-30-13)14-5-7-15(8-6-14)28-18(23)9-16-19(24)25-12-26-20(16)28/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyUGVHMLFELDQPKC-DYVFJYSZSA-N
XLogP5.42
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992843
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992984
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 172557676
tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
CID 168993244
tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
CID 168993230
tert-butyl (1R,2S,5S)-2-[4-(6-chloro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 168992871
tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
CID 172557636
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
CID 170007662
(3S,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 139014748
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine
CID 165049993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate (CID 168993191) is tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(-n3c(Cl)cc4c(Cl)ncnc43)cc2)CO1.
What is the InChIKey of tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate?
The InChIKey is UGVHMLFELDQPKC-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-13-10-27(21(29)31-22(2,3)4)17(11-30-13)14-5-7-15(8-6-14)28-18(23)9-16-19(24)25-12-26-20(16)28/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate?
tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 168993191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).