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

C24H27N5O3 — CID 118525028

IUPACtert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyQYAALRXHPGHWIW-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118525028) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118525028
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nametert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28)
InChIKeyQYAALRXHPGHWIW-UHFFFAOYSA-N
XLogP3.81
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 118525028) is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.
What is the InChIKey of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QYAALRXHPGHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118525028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).