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

C24H27N5O3 — CID 118525216

IUPACtert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27)
InChIKeyGLAQWHDKGFOXGD-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.45
Rot. Bonds3

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

tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118525216) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID118525216
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nametert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27)
InChIKeyGLAQWHDKGFOXGD-UHFFFAOYSA-N
XLogP3.45
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118525216) is tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GLAQWHDKGFOXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118525216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).