[(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

C23H28N4O4 — CID 163124923

IUPAC[(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
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1
InChIInChI=1S/C23H28N4O4/c28-23(25-12-15-6-2-1-3-7-15)31-19-14-30-20-18(13-29-21(19)20)27-22-24-11-10-17(26-22)16-8-4-5-9-16/h1-3,6-7,10-11,16,18-21H,4-5,8-9,12-14H2,(H,25,28)(H,24,26,27)/t18-,19-,20-,21+/m0/s1
InChIKeyCXSZPSHIEPXFDS-XSDIEEQYSA-N
MW424.50 g/mol
LogP3.01
Rot. Bonds6

About [(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

[(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 (PubChem CID 163124923) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163124923
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[(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
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1
InChIInChI=1S/C23H28N4O4/c28-23(25-12-15-6-2-1-3-7-15)31-19-14-30-20-18(13-29-21(19)20)27-22-24-11-10-17(26-22)16-8-4-5-9-16/h1-3,6-7,10-11,16,18-21H,4-5,8-9,12-14H2,(H,25,28)(H,24,26,27)/t18-,19-,20-,21+/m0/s1
InChIKeyCXSZPSHIEPXFDS-XSDIEEQYSA-N
XLogP3.01
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162803732
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-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
CID 11913062
[(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-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73149102
[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162801824
[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 163165552
[(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
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883344
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1.
What is the InChIKey of [(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?
The InChIKey is CXSZPSHIEPXFDS-XSDIEEQYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-23(25-12-15-6-2-1-3-7-15)31-19-14-30-20-18(13-29-21(19)20)27-22-24-11-10-17(26-22)16-8-4-5-9-16/h1-3,6-7,10-11,16,18-21H,4-5,8-9,12-14H2,(H,25,28)(H,24,26,27)/t18-,19-,20-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 424.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163124923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).