methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

C20H20N4O5 — CID 162812487

IUPACmethyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C20H20N4O5/c1-26-17(25)11-27-16-10-29-18-15(9-28-19(16)18)24-20-22-6-5-14(23-20)13-4-2-3-12(7-13)8-21/h2-7,15-16,18-19H,9-11H2,1H3,(H,22,23,24)/t15-,16-,18-,19+/m0/s1
InChIKeyHAUJWTZLHLEZPL-PBWTXFEYSA-N
MW396.40 g/mol
LogP1.15
Rot. Bonds6

About methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (PubChem CID 162812487) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
PubChem CID162812487
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C20H20N4O5/c1-26-17(25)11-27-16-10-29-18-15(9-28-19(16)18)24-20-22-6-5-14(23-20)13-4-2-3-12(7-13)8-21/h2-7,15-16,18-19H,9-11H2,1H3,(H,22,23,24)/t15-,16-,18-,19+/m0/s1
InChIKeyHAUJWTZLHLEZPL-PBWTXFEYSA-N
XLogP1.15
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate with MolForge

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Related Compounds

2-[[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 73139940
methyl 2-[[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 73139577
[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
CID 162812929
3-[2-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]pyrimidin-4-yl]benzonitrile
CID 162811414
3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939
N-[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 73149113
[(3S,3aR,6R,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913109
[(3S,3aR,6R,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913118
[(3S,3aR,6R,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
CID 11913062
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73140063
N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 73140058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (CID 162812487) is methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is COC(=O)CO[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1.
What is the InChIKey of methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The InChIKey is HAUJWTZLHLEZPL-PBWTXFEYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-26-17(25)11-27-16-10-29-18-15(9-28-19(16)18)24-20-22-6-5-14(23-20)13-4-2-3-12(7-13)8-21/h2-7,15-16,18-19H,9-11H2,1H3,(H,22,23,24)/t15-,16-,18-,19+/m0/s1.
What are the key properties of methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate has a molecular weight of 396.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is sourced from PubChem (CID 162812487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).