[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium

C27H27N4O3+ — CID 11913316

IUPAC[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium
SMILESc1ccc(-c2ccc(-c3ccnc(N[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5[NH2+]Cc4ccco4)n3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)22-12-13-28-27(30-22)31-24-17-34-25-23(16-33-26(24)25)29-15-21-7-4-14-32-21/h1-14,23-26,29H,15-17H2,(H,28,30,31)/p+1/t23-,24-,25+,26+/m0/s1
InChIKeyLMRKOLPPSBYGAD-QEGGNFSNSA-O
MW455.54 g/mol
LogP3.11
Rot. Bonds7

About [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium

[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium (PubChem CID 11913316) has the molecular formula C27H27N4O3+ and a molecular weight of 455.54 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium
PubChem CID11913316
Molecular FormulaC27H27N4O3+
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium
SMILESc1ccc(-c2ccc(-c3ccnc(N[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5[NH2+]Cc4ccco4)n3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)22-12-13-28-27(30-22)31-24-17-34-25-23(16-33-26(24)25)29-15-21-7-4-14-32-21/h1-14,23-26,29H,15-17H2,(H,28,30,31)/p+1/t23-,24-,25+,26+/m0/s1
InChIKeyLMRKOLPPSBYGAD-QEGGNFSNSA-O
XLogP3.11
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium (CID 11913316) is [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium is c1ccc(-c2ccc(-c3ccnc(N[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5[NH2+]Cc4ccco4)n3)cc2)cc1.
What is the InChIKey of [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium?
The InChIKey is LMRKOLPPSBYGAD-QEGGNFSNSA-O. The full InChI is InChI=1S/C27H26N4O3/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)22-12-13-28-27(30-22)31-24-17-34-25-23(16-33-26(24)25)29-15-21-7-4-14-32-21/h1-14,23-26,29H,15-17H2,(H,28,30,31)/p+1/t23-,24-,25+,26+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium?
[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium has a molecular weight of 455.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 11913316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).