[(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

C24H23FN4O5 — CID 11913118

IUPAC[(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
SMILESCOc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H23FN4O5/c1-31-17-7-3-6-16(11-17)27-24(30)34-20-13-33-21-19(12-32-22(20)21)29-23-26-9-8-18(28-23)14-4-2-5-15(25)10-14/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1
InChIKeySKLZWMICOAPSTQ-DXBBTUNJSA-N
MW466.47 g/mol
LogP3.49
Rot. Bonds6

About [(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

[(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 (PubChem CID 11913118) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11913118
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name[(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
SMILESCOc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H23FN4O5/c1-31-17-7-3-6-16(11-17)27-24(30)34-20-13-33-21-19(12-32-22(20)21)29-23-26-9-8-18(28-23)14-4-2-5-15(25)10-14/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1
InChIKeySKLZWMICOAPSTQ-DXBBTUNJSA-N
XLogP3.49
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[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
[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 73139791
[(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-[[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
1-[(3R,3aR,6S,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162818996
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]cyclopropanecarboxamide
CID 11913349
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
(3S,3aS,6R,6aR)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163127498
[(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-(4-methylphenyl)carbamate
CID 11913065
[3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73139784

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)c1.
What is the InChIKey of [(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?
The InChIKey is SKLZWMICOAPSTQ-DXBBTUNJSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-31-17-7-3-6-16(11-17)27-24(30)34-20-13-33-21-19(12-32-22(20)21)29-23-26-9-8-18(28-23)14-4-2-5-15(25)10-14/h2-11,19-22H,12-13H2,1H3,(H,27,30)(H,26,28,29)/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.47 g/mol, XLogP of 3.49, 6 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-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate is sourced from PubChem (CID 11913118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).