tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C28H34N6O2S — CID 68913186

IUPACtert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSc1nc(-c2ccnc(NC(C)c3ccccc3)c2)cc(N2CC3CC2CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34N6O2S/c1-18(19-9-7-6-8-10-19)30-24-13-20(11-12-29-24)23-15-25(32-26(31-23)37-5)33-16-22-14-21(33)17-34(22)27(35)36-28(2,3)4/h6-13,15,18,21-22H,14,16-17H2,1-5H3,(H,29,30)
InChIKeyLOVMVLNCUDYXSP-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68913186) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68913186
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Nametert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCSc1nc(-c2ccnc(NC(C)c3ccccc3)c2)cc(N2CC3CC2CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34N6O2S/c1-18(19-9-7-6-8-10-19)30-24-13-20(11-12-29-24)23-15-25(32-26(31-23)37-5)33-16-22-14-21(33)17-34(22)27(35)36-28(2,3)4/h6-13,15,18,21-22H,14,16-17H2,1-5H3,(H,29,30)
InChIKeyLOVMVLNCUDYXSP-UHFFFAOYSA-N
XLogP5.63
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68906014
tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68910731
tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68910471
tert-butyl 5-[7-[2-[[(2S)-2-acetyloxypropanoyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68908118
tert-butyl (1S,4S)-5-[4-[6-[(4-methyl-2-pyridinyl)amino]-4-nitro-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 123869820
N-[(1R)-1-phenylethyl]-4-[5-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]pyridin-2-amine
CID 11363004
4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 68909749
4-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-N-(1-phenylethyl)pyridin-2-amine
CID 91085698
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
4-[5-(5-tert-butyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl)imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 143082458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68913186) is tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CSc1nc(-c2ccnc(NC(C)c3ccccc3)c2)cc(N2CC3CC2CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LOVMVLNCUDYXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-18(19-9-7-6-8-10-19)30-24-13-20(11-12-29-24)23-15-25(32-26(31-23)37-5)33-16-22-14-21(33)17-34(22)27(35)36-28(2,3)4/h6-13,15,18,21-22H,14,16-17H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 518.69 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68913186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).