tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

C20H26N6O2 — CID 169033331

IUPACtert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2c1ccc(N)c(Nc2ccncc2)n1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)25-11-14-10-15(12-25)26(14)17-5-4-16(21)18(24-17)23-13-6-8-22-9-7-13/h4-9,14-15H,10-12,21H2,1-3H3,(H,22,23,24)
InChIKeyXPIZNYQCKAHDDK-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 169033331) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID169033331
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Nametert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2c1ccc(N)c(Nc2ccncc2)n1
InChIInChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)25-11-14-10-15(12-25)26(14)17-5-4-16(21)18(24-17)23-13-6-8-22-9-7-13/h4-9,14-15H,10-12,21H2,1-3H3,(H,22,23,24)
InChIKeyXPIZNYQCKAHDDK-UHFFFAOYSA-N
XLogP3.00
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 156745201
tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033408
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl (1S,5R)-3-[4-methyl-5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175927717
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169033337
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 4-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 169033331) is tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)N2c1ccc(N)c(Nc2ccncc2)n1.
What is the InChIKey of tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is XPIZNYQCKAHDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-20(2,3)28-19(27)25-11-14-10-15(12-25)26(14)17-5-4-16(21)18(24-17)23-13-6-8-22-9-7-13/h4-9,14-15H,10-12,21H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 169033331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).