propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C22H28N4O5 — CID 46208490

IUPACpropan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1ncccc1Oc1ncnc(OC2[C@@H]3COC[C@H]2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3/t16-,17+,19?
InChIKeyRDCVTCCVZBQMNZ-JJTKIYQPSA-N
MW428.49 g/mol
LogP3.15
Rot. Bonds5

About propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 46208490) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID46208490
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namepropan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1ncccc1Oc1ncnc(OC2[C@@H]3COC[C@H]2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3/t16-,17+,19?
InChIKeyRDCVTCCVZBQMNZ-JJTKIYQPSA-N
XLogP3.15
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,5S)-tert-butyl 3-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 54585570
Isopropyl 4-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 16036825
Tert-butyl 4-{5-[(3-methoxypyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51029782
(5S)-tert-butyl 5-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54583648
Isopropyl 9-anti-({5-Methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}oxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 54584353
(5R)-tert-butyl 5-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54586548
(S)-(3-((6-(6-Methoxy-5-methylpyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 56599298
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-(6-methyl-3-pyridinyl)pyrimidine
CID 71085908
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-[(E)-2-pyridin-3-ylethenyl]pyrimidine
CID 71488707
methyl 2-(4-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)-2-oxopyridin-1(2H)-yl)acetate
CID 76073011
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-prop-2-enylpyridin-2-one
CID 76073012
1-(2-methoxyethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 76073045

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 46208490) is propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is Cc1ncccc1Oc1ncnc(OC2[C@@H]3COC[C@H]2CN(C(=O)OC(C)C)C3)c1C.
What is the InChIKey of propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is RDCVTCCVZBQMNZ-JJTKIYQPSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-13(2)29-22(27)26-8-16-10-28-11-17(9-26)19(16)31-21-14(3)20(24-12-25-21)30-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3/t16-,17+,19?.
What are the key properties of propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,5R)-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 46208490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).