tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H28N4O4 — CID 54583648

IUPACtert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ncccc1Oc1ncnc(O[C@H]2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H28N4O4/c1-13-19(28-17-7-6-8-23-14(17)2)24-12-25-20(13)29-18-10-16-9-15(18)11-26(16)21(27)30-22(3,4)5/h6-8,12,15-16,18H,9-11H2,1-5H3/t15?,16?,18-/m0/s1
InChIKeyKKAKZTLYKANGNB-HTWSVDAQSA-N
MW412.49 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 54583648) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID54583648
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ncccc1Oc1ncnc(O[C@H]2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H28N4O4/c1-13-19(28-17-7-6-8-23-14(17)2)24-12-25-20(13)29-18-10-16-9-15(18)11-26(16)21(27)30-22(3,4)5/h6-8,12,15-16,18H,9-11H2,1-5H3/t15?,16?,18-/m0/s1
InChIKeyKKAKZTLYKANGNB-HTWSVDAQSA-N
XLogP4.06
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 54583648) is tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1ncccc1Oc1ncnc(O[C@H]2CC3CC2CN3C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KKAKZTLYKANGNB-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-19(28-17-7-6-8-23-14(17)2)24-12-25-20(13)29-18-10-16-9-15(18)11-26(16)21(27)30-22(3,4)5/h6-8,12,15-16,18H,9-11H2,1-5H3/t15?,16?,18-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 54583648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).