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

C32H44N8O5 — CID 144629568

IUPACtert-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
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(OCc4cnnn4COC(=O)C(C)(C)C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H38N8O5.C2H6/c1-29(2,3)27(39)42-18-38-21(13-34-35-38)16-41-22-9-7-19(8-10-22)23-15-37(26-24(23)25(31)32-17-33-26)20-11-12-36(14-20)28(40)43-30(4,5)6;1-2/h7-10,13,15,17,20H,11-12,14,16,18H2,1-6H3,(H2,31,32,33);1-2H3
InChIKeyFSSVFLHYMXBILR-UHFFFAOYSA-N
MW620.76 g/mol
LogP5.61
Rot. Bonds7

About 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

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 (PubChem CID 144629568) has the molecular formula C32H44N8O5 and a molecular weight of 620.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144629568
Molecular FormulaC32H44N8O5
Molecular Weight620.76 g/mol
Exact Mass620.34
IUPAC Nametert-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
SMILESCC.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(OCc4cnnn4COC(=O)C(C)(C)C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H38N8O5.C2H6/c1-29(2,3)27(39)42-18-38-21(13-34-35-38)16-41-22-9-7-19(8-10-22)23-15-37(26-24(23)25(31)32-17-33-26)20-11-12-36(14-20)28(40)43-30(4,5)6;1-2/h7-10,13,15,17,20H,11-12,14,16,18H2,1-6H3,(H2,31,32,33);1-2H3
InChIKeyFSSVFLHYMXBILR-UHFFFAOYSA-N
XLogP5.61
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

[5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 90158999
CID 157317413
CID 157317413
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
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-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914
tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175459102
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(OCc4cnnn4COC(=O)C(C)(C)C)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 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?
The InChIKey is FSSVFLHYMXBILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O5.C2H6/c1-29(2,3)27(39)42-18-38-21(13-34-35-38)16-41-22-9-7-19(8-10-22)23-15-37(26-24(23)25(31)32-17-33-26)20-11-12-36(14-20)28(40)43-30(4,5)6;1-2/h7-10,13,15,17,20H,11-12,14,16,18H2,1-6H3,(H2,31,32,33);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 620.76 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144629568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).