tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate

C25H33N5O3 — CID 174216199

IUPACtert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
SMILESCCC1(CC)C(=O)Nc2ncnc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c21
InChIInChI=1S/C25H33N5O3/c1-6-25(7-2)19-20(26-16-27-21(19)28-22(25)31)17-9-8-10-18(15-17)29-11-13-30(14-12-29)23(32)33-24(3,4)5/h8-10,15-16H,6-7,11-14H2,1-5H3,(H,26,27,28,31)
InChIKeyJVYIKTYWEANLNM-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate (PubChem CID 174216199) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
PubChem CID174216199
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nametert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
SMILESCCC1(CC)C(=O)Nc2ncnc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c21
InChIInChI=1S/C25H33N5O3/c1-6-25(7-2)19-20(26-16-27-21(19)28-22(25)31)17-9-8-10-18(15-17)29-11-13-30(14-12-29)23(32)33-24(3,4)5/h8-10,15-16H,6-7,11-14H2,1-5H3,(H,26,27,28,31)
InChIKeyJVYIKTYWEANLNM-UHFFFAOYSA-N
XLogP4.21
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate (CID 174216199) is tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate is CCC1(CC)C(=O)Nc2ncnc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c21.
What is the InChIKey of tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is JVYIKTYWEANLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-6-25(7-2)19-20(26-16-27-21(19)28-22(25)31)17-9-8-10-18(15-17)29-11-13-30(14-12-29)23(32)33-24(3,4)5/h8-10,15-16H,6-7,11-14H2,1-5H3,(H,26,27,28,31).
What are the key properties of tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 174216199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).