tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

C22H25FN4O2 — CID 134347705

IUPACtert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3cncnc23)CC1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-10-8-15(9-11-26)18-13-27(17-6-4-16(23)5-7-17)19-12-24-14-25-20(18)19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyWHKZCKSUFRQLJO-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 134347705) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID134347705
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3cncnc23)CC1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-10-8-15(9-11-26)18-13-27(17-6-4-16(23)5-7-17)19-12-24-14-25-20(18)19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyWHKZCKSUFRQLJO-UHFFFAOYSA-N
XLogP4.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 134347705) is tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3cncnc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is WHKZCKSUFRQLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-10-8-15(9-11-26)18-13-27(17-6-4-16(23)5-7-17)19-12-24-14-25-20(18)19/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134347705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).