7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

C37H50ClF3N6O3Si — CID 147327250

IUPAC7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CCCCCCc3nc4cc(C(F)(F)F)c(Cl)cc4n3COCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C37H50ClF3N6O3Si/c1-36(2)49-32-23(18-30(33(32)50-36)46-15-14-25-34(44-24-12-13-24)42-21-43-35(25)46)10-8-6-7-9-11-31-45-28-19-26(37(39,40)41)27(38)20-29(28)47(31)22-48-16-17-51(3,4)5/h14-15,19-21,23-24,30,32-33H,6-13,16-18,22H2,1-5H3,(H,42,43,44)/t23-,30+,32+,33-/m0/s1
InChIKeyDAYXCFOTLRLIME-XQODUJGQSA-N
MW747.38 g/mol
LogP9.61
Rot. Bonds15

About 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 147327250) has the molecular formula C37H50ClF3N6O3Si and a molecular weight of 747.38 g/mol. Its IUPAC name is 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID147327250
Molecular FormulaC37H50ClF3N6O3Si
Molecular Weight747.38 g/mol
Exact Mass746.34
IUPAC Name7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CCCCCCc3nc4cc(C(F)(F)F)c(Cl)cc4n3COCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1
InChIInChI=1S/C37H50ClF3N6O3Si/c1-36(2)49-32-23(18-30(33(32)50-36)46-15-14-25-34(44-24-12-13-24)42-21-43-35(25)46)10-8-6-7-9-11-31-45-28-19-26(37(39,40)41)27(38)20-29(28)47(31)22-48-16-17-51(3,4)5/h14-15,19-21,23-24,30,32-33H,6-13,16-18,22H2,1-5H3,(H,42,43,44)/t23-,30+,32+,33-/m0/s1
InChIKeyDAYXCFOTLRLIME-XQODUJGQSA-N
XLogP9.61
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.38
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (CID 147327250) is 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](CCCCCCc3nc4cc(C(F)(F)F)c(Cl)cc4n3COCC[Si](C)(C)C)C[C@@H](n3ccc4c(NC5CC5)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DAYXCFOTLRLIME-XQODUJGQSA-N. The full InChI is InChI=1S/C37H50ClF3N6O3Si/c1-36(2)49-32-23(18-30(33(32)50-36)46-15-14-25-34(44-24-12-13-24)42-21-43-35(25)46)10-8-6-7-9-11-31-45-28-19-26(37(39,40)41)27(38)20-29(28)47(31)22-48-16-17-51(3,4)5/h14-15,19-21,23-24,30,32-33H,6-13,16-18,22H2,1-5H3,(H,42,43,44)/t23-,30+,32+,33-/m0/s1.
What are the key properties of 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 747.38 g/mol, XLogP of 9.61, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6S,6aR)-6-[6-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 147327250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).