ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate

C18H19ClN4O3 — CID 139331103

IUPACethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cn(C(C)C)c3ncnc(Cl)c23)noc1C1CC1
InChIInChI=1S/C18H19ClN4O3/c1-4-25-18(24)13-14(22-26-15(13)10-5-6-10)11-7-23(9(2)3)17-12(11)16(19)20-8-21-17/h7-10H,4-6H2,1-3H3
InChIKeyLQYKPURNMVJXLD-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.37
Rot. Bonds5

About ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate

ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate (PubChem CID 139331103) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
PubChem CID139331103
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Nameethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cn(C(C)C)c3ncnc(Cl)c23)noc1C1CC1
InChIInChI=1S/C18H19ClN4O3/c1-4-25-18(24)13-14(22-26-15(13)10-5-6-10)11-7-23(9(2)3)17-12(11)16(19)20-8-21-17/h7-10H,4-6H2,1-3H3
InChIKeyLQYKPURNMVJXLD-UHFFFAOYSA-N
XLogP4.37
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

5-(5-cyclopropyl-4-methyl-1,2-oxazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 142624730
ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate
CID 165110497
3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
CID 139331234
ethyl 5-cyclopropyl-3-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazole-4-carboxylate
CID 121414009
4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
CID 19597426
ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
CID 139235810
[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
CID 54165380
ethyl 3,6-dichloro-5-cyclopropylpyridazine-4-carboxylate
CID 171935288
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 89166694
[5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazol-4-yl]methanol;ethyl 3-(2-bromo-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 5-cyclopropyl-3-(2-cyclopropyl-6-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 162054652
ethyl 5-cyclopropyl-4-[2-methyl-4-(tetrazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 57234622

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate (CID 139331103) is ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2cn(C(C)C)c3ncnc(Cl)c23)noc1C1CC1.
What is the InChIKey of ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The InChIKey is LQYKPURNMVJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-4-25-18(24)13-14(22-26-15(13)10-5-6-10)11-7-23(9(2)3)17-12(11)16(19)20-8-21-17/h7-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139331103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).