4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine

C22H20ClFN4O2S — CID 166091213

IUPAC4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine
SMILESCOCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NSC)n4)ccc32)cc1Cl
InChIInChI=1S/C22H20ClFN4O2S/c1-29-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)30-12-15-5-7-25-22(26-15)27-31-2/h3-11H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyPTXKQKQRKPMTHM-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.63
Rot. Bonds8

About 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine

4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine (PubChem CID 166091213) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine
PubChem CID166091213
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine
SMILESCOCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NSC)n4)ccc32)cc1Cl
InChIInChI=1S/C22H20ClFN4O2S/c1-29-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)30-12-15-5-7-25-22(26-15)27-31-2/h3-11H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyPTXKQKQRKPMTHM-UHFFFAOYSA-N
XLogP5.63
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-(2-Chlorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438864
1-(3-(2-Chloro-6-fluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438898
[1-[(2-Chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118971057
3-[1-(2-Chloro-5-fluorophenyl)ethoxy]-5-(1-methylindol-3-yl)pyridin-2-amine
CID 146185160
6-(2-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3232872
5-(2-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3233836
2-(2-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3235552
4-[3-[4-[1-[(2-Chlorophenyl)methyl]indol-3-yl]-7-methoxyquinazolin-6-yl]oxypropyl]morpholine
CID 164615727
[1-[(2-Chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118971059
[1-[(2-Chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118971373
N-(4-chlorophenyl)-4-(5-methoxy-2-methyl-1H-indol-3-yl)pyrimidin-2-amine
CID 56683288
4-[4-[(4-Chlorophenyl)methoxy]indol-1-yl]pyrimidin-2-amine
CID 68388405

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine (CID 166091213) is 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine is COCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NSC)n4)ccc32)cc1Cl.
What is the InChIKey of 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine?
The InChIKey is PTXKQKQRKPMTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c1-29-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)30-12-15-5-7-25-22(26-15)27-31-2/h3-11H,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine?
4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine has a molecular weight of 458.95 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]-N-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 166091213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).