tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C23H25N5O2 — CID 118532325

IUPACtert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16/h4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27)/t18-/m1/s1
InChIKeyOPOZWEDQTNBDPJ-GOSISDBHSA-N
MW403.49 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118532325) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118532325
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nametert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16/h4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27)/t18-/m1/s1
InChIKeyOPOZWEDQTNBDPJ-GOSISDBHSA-N
XLogP3.78
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525086
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl (3S)-3-[(2-phenylthieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 141157018
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 129062444
1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
CID 123592669
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 118525072
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 118532325) is tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is OPOZWEDQTNBDPJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16/h4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118532325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).