N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

C25H40ClF3N4O5SSi — CID 123722655

IUPACN-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(NC2CC(OCCO[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC23)n1
InChIInChI=1S/C25H40ClF3N4O5SSi/c1-9-12-39-22-32-19(26)16(31-21(34)25(27,28)29)20(33-22)30-14-13-15(18-17(14)37-24(5,6)38-18)35-10-11-36-40(7,8)23(2,3)4/h14-15,17-18H,9-13H2,1-8H3,(H,31,34)(H,30,32,33)
InChIKeyAEFZHYYBARVYAH-UHFFFAOYSA-N
MW629.22 g/mol
LogP6.24
Rot. Bonds11

About N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 123722655) has the molecular formula C25H40ClF3N4O5SSi and a molecular weight of 629.22 g/mol. Its IUPAC name is N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID123722655
Molecular FormulaC25H40ClF3N4O5SSi
Molecular Weight629.22 g/mol
Exact Mass628.21
IUPAC NameN-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(NC2CC(OCCO[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC23)n1
InChIInChI=1S/C25H40ClF3N4O5SSi/c1-9-12-39-22-32-19(26)16(31-21(34)25(27,28)29)20(33-22)30-14-13-15(18-17(14)37-24(5,6)38-18)35-10-11-36-40(7,8)23(2,3)4/h14-15,17-18H,9-13H2,1-8H3,(H,31,34)(H,30,32,33)
InChIKeyAEFZHYYBARVYAH-UHFFFAOYSA-N
XLogP6.24
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.22
LogP ≤ 56.24
H-Bond Donors ≤ 52
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 N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 123722655) is N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is CCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(NC2CC(OCCO[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC23)n1.
What is the InChIKey of N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AEFZHYYBARVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClF3N4O5SSi/c1-9-12-39-22-32-19(26)16(31-21(34)25(27,28)29)20(33-22)30-14-13-15(18-17(14)37-24(5,6)38-18)35-10-11-36-40(7,8)23(2,3)4/h14-15,17-18H,9-13H2,1-8H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 629.22 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123722655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).