tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate

C28H34F2N6O3 — CID 71113804

IUPACtert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CC(F)(F)C1
InChIInChI=1S/C28H34F2N6O3/c1-27(2,3)39-26(37)36-17-19(15-28(29,30)18-36)16-33-25-24-23(31-8-9-32-24)14-22(34-25)20-4-6-21(7-5-20)35-10-12-38-13-11-35/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,34)
InChIKeyOSMKZEIUNAPJOX-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71113804) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID71113804
Molecular FormulaC28H34F2N6O3
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Nametert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CC(F)(F)C1
InChIInChI=1S/C28H34F2N6O3/c1-27(2,3)39-26(37)36-17-19(15-28(29,30)18-36)16-33-25-24-23(31-8-9-32-24)14-22(34-25)20-4-6-21(7-5-20)35-10-12-38-13-11-35/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,34)
InChIKeyOSMKZEIUNAPJOX-UHFFFAOYSA-N
XLogP4.83
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate (CID 71113804) is tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)CC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OSMKZEIUNAPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-27(2,3)39-26(37)36-17-19(15-28(29,30)18-36)16-33-25-24-23(31-8-9-32-24)14-22(34-25)20-4-6-21(7-5-20)35-10-12-38-13-11-35/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71113804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).