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

C25H31N5O5 — CID 11038177

IUPAC1-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
SMILESCCOC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-6-34-23(31)19-11-16(12-30(19)24(32)35-25(2,3)4)29-13-18(15-7-9-17(33-5)10-8-15)20-21(26)27-14-28-22(20)29/h7-10,13-14,16,19H,6,11-12H2,1-5H3,(H2,26,27,28)/t16-,19-/m1/s1
InChIKeyRCZNUGRGOWWNLM-VQIMIIECSA-N
MW481.55 g/mol
LogP3.80
Rot. Bonds5

About 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

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 (PubChem CID 11038177) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID11038177
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name1-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
SMILESCCOC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-6-34-23(31)19-11-16(12-30(19)24(32)35-25(2,3)4)29-13-18(15-7-9-17(33-5)10-8-15)20-21(26)27-14-28-22(20)29/h7-10,13-14,16,19H,6,11-12H2,1-5H3,(H2,26,27,28)/t16-,19-/m1/s1
InChIKeyRCZNUGRGOWWNLM-VQIMIIECSA-N
XLogP3.80
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 57001259
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
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
[(2R,4S)-4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl] ethyl carbonate
CID 57061992
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
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
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639
7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792910
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
CID 166748942
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane
CID 158370806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RCZNUGRGOWWNLM-VQIMIIECSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-6-34-23(31)19-11-16(12-30(19)24(32)35-25(2,3)4)29-13-18(15-7-9-17(33-5)10-8-15)20-21(26)27-14-28-22(20)29/h7-10,13-14,16,19H,6,11-12H2,1-5H3,(H2,26,27,28)/t16-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.55 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11038177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).