[(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

C23H25N5O4 — CID 11913062

IUPAC[(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
SMILESN#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C3CCCC3)n2)c1
InChIInChI=1S/C23H25N5O4/c24-11-14-4-3-7-16(10-14)26-23(29)32-19-13-31-20-18(12-30-21(19)20)28-22-25-9-8-17(27-22)15-5-1-2-6-15/h3-4,7-10,15,18-21H,1-2,5-6,12-13H2,(H,26,29)(H,25,27,28)/t18-,19+,20+,21+/m0/s1
InChIKeySWRCHSGKIPESMC-DOIPELPJSA-N
MW435.48 g/mol
LogP3.20
Rot. Bonds5

About [(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

[(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 (PubChem CID 11913062) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11913062
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[(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
SMILESN#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C3CCCC3)n2)c1
InChIInChI=1S/C23H25N5O4/c24-11-14-4-3-7-16(10-14)26-23(29)32-19-13-31-20-18(12-30-21(19)20)28-22-25-9-8-17(27-22)15-5-1-2-6-15/h3-4,7-10,15,18-21H,1-2,5-6,12-13H2,(H,26,29)(H,25,27,28)/t18-,19+,20+,21+/m0/s1
InChIKeySWRCHSGKIPESMC-DOIPELPJSA-N
XLogP3.20
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(3S,3aS,6S,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 163124923
2-[[(3R,3aR,6R,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162807402
[(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,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-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73139843
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-[[(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
3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939
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
[(3S,3aR,6R,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11912492
[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 162894218
N-(3-cyanophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298766

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C3CCCC3)n2)c1.
What is the InChIKey of [(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?
The InChIKey is SWRCHSGKIPESMC-DOIPELPJSA-N. The full InChI is InChI=1S/C23H25N5O4/c24-11-14-4-3-7-16(10-14)26-23(29)32-19-13-31-20-18(12-30-21(19)20)28-22-25-9-8-17(27-22)15-5-1-2-6-15/h3-4,7-10,15,18-21H,1-2,5-6,12-13H2,(H,26,29)(H,25,27,28)/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 435.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11913062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).