(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C21H28N4O2S — CID 11912908

IUPAC(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESc1csc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC3CCCCC3)n2)c1
InChIInChI=1S/C21H28N4O2S/c1-2-5-14(6-3-1)11-23-16-12-26-20-17(13-27-19(16)20)25-21-22-9-8-15(24-21)18-7-4-10-28-18/h4,7-10,14,16-17,19-20,23H,1-3,5-6,11-13H2,(H,22,24,25)/t16-,17-,19+,20+/m0/s1
InChIKeyBTRBQBJILDTZOX-RAUXBKROSA-N
MW400.55 g/mol
LogP3.32
Rot. Bonds6

About (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 11912908) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
PubChem CID11912908
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESc1csc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC3CCCCC3)n2)c1
InChIInChI=1S/C21H28N4O2S/c1-2-5-14(6-3-1)11-23-16-12-26-20-17(13-27-19(16)20)25-21-22-9-8-15(24-21)18-7-4-10-28-18/h4,7-10,14,16-17,19-20,23H,1-3,5-6,11-13H2,(H,22,24,25)/t16-,17-,19+,20+/m0/s1
InChIKeyBTRBQBJILDTZOX-RAUXBKROSA-N
XLogP3.32
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The IUPAC name of (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 11912908) is (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.
What is the SMILES notation for (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The canonical SMILES for (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is c1csc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC3CCCCC3)n2)c1.
What is the InChIKey of (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The InChIKey is BTRBQBJILDTZOX-RAUXBKROSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-2-5-14(6-3-1)11-23-16-12-26-20-17(13-27-19(16)20)25-21-22-9-8-15(24-21)18-7-4-10-28-18/h4,7-10,14,16-17,19-20,23H,1-3,5-6,11-13H2,(H,22,24,25)/t16-,17-,19+,20+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
(3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 400.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-3-N-(cyclohexylmethyl)-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 11912908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).