tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate

C21H27N7O3 — CID 86706989

IUPACtert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
SMILESCn1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)28-7-8-30-15(13-28)11-24-19-18-17(22-5-6-23-18)9-16(26-19)14-10-25-27(4)12-14/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyJICIWPIONLKLIL-OAHLLOKOSA-N
MW425.49 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 86706989) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID86706989
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
SMILESCn1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)28-7-8-30-15(13-28)11-24-19-18-17(22-5-6-23-18)9-16(26-19)14-10-25-27(4)12-14/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,24,26)/t15-/m1/s1
InChIKeyJICIWPIONLKLIL-OAHLLOKOSA-N
XLogP2.47
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate (CID 86706989) is tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate is Cn1cc(-c2cc3nccnc3c(NC[C@@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1.
What is the InChIKey of tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is JICIWPIONLKLIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)28-7-8-30-15(13-28)11-24-19-18-17(22-5-6-23-18)9-16(26-19)14-10-25-27(4)12-14/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,24,26)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[[7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 86706989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).