[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone

C18H23N5O3 — CID 97422692

IUPAC[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C(=O)c2ccnn2C)C3)n1
InChIInChI=1S/C18H23N5O3/c1-13-3-7-19-17(21-13)26-12-18-6-10-25-15(18)5-9-23(11-18)16(24)14-4-8-20-22(14)2/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyXZYOINXODOIXIR-QAPCUYQASA-N
MW357.41 g/mol
LogP1.22
Rot. Bonds4

About [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone

[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 97422692) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID97422692
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C(=O)c2ccnn2C)C3)n1
InChIInChI=1S/C18H23N5O3/c1-13-3-7-19-17(21-13)26-12-18-6-10-25-15(18)5-9-23(11-18)16(24)14-4-8-20-22(14)2/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyXZYOINXODOIXIR-QAPCUYQASA-N
XLogP1.22
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97367286
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97369347
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 97402866
[(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 97421356
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 118742658
[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 118742662
[7-(cyclopropylmethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 118745120
[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 118745146
1-(1-Ethyl-1H-pyrazole-3-carbonyl)-4-[5-methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]piperidine
CID 124069563
1,1,1-Trifluoropropan-2-yl 1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157356382
Ethyl 1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 45188861
(1-Methylpyrazol-3-yl)-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97409309

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone (CID 97422692) is [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C(=O)c2ccnn2C)C3)n1.
What is the InChIKey of [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is XZYOINXODOIXIR-QAPCUYQASA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-3-7-19-17(21-13)26-12-18-6-10-25-15(18)5-9-23(11-18)16(24)14-4-8-20-22(14)2/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone?
[(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).