cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol

C42H54N6O6 — CID 157066367

IUPACcis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@@H]2CCC[C@H](O)C2)nc1.COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@H]2CCC[C@@H](O)C2)nc1
InChIInChI=1S/2C21H27N3O3/c2*1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h2*6-7,10-11,14-16,18,25H,3-5,8-9,12H2,1-2H3/t14-,15+,16+,18-;14-,15-,16+,18+/m01/s1
InChIKeyABXOJWKQKKFWRR-TWNSNKRFSA-N
MW738.93 g/mol
LogP6.78
Rot. Bonds12

About cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol

cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol (PubChem CID 157066367) has the molecular formula C42H54N6O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol
PubChem CID157066367
Molecular FormulaC42H54N6O6
Molecular Weight738.93 g/mol
Exact Mass738.41
IUPAC Namecis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@@H]2CCC[C@H](O)C2)nc1.COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@H]2CCC[C@@H](O)C2)nc1
InChIInChI=1S/2C21H27N3O3/c2*1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h2*6-7,10-11,14-16,18,25H,3-5,8-9,12H2,1-2H3/t14-,15+,16+,18-;14-,15-,16+,18+/m01/s1
InChIKeyABXOJWKQKKFWRR-TWNSNKRFSA-N
XLogP6.78
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol (CID 157066367) is cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@@H]2CCC[C@H](O)C2)nc1.COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2[C@H]2CCC[C@@H](O)C2)nc1.
What is the InChIKey of cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol?
The InChIKey is ABXOJWKQKKFWRR-TWNSNKRFSA-N. The full InChI is InChI=1S/2C21H27N3O3/c2*1-13-22-11-19(14-4-3-5-16(25)8-14)21(24-13)27-12-15-9-18(15)20-7-6-17(26-2)10-23-20/h2*6-7,10-11,14-16,18,25H,3-5,8-9,12H2,1-2H3/t14-,15+,16+,18-;14-,15-,16+,18+/m01/s1.
What are the key properties of cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol?
cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol has a molecular weight of 738.93 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol;cis-(1R,3S)-3-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 157066367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).