methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate

C22H28FN3O2S — CID 167037421

IUPACmethyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)N1CCCc2c(-c3ccccc3F)nc(SC)nc21
InChIInChI=1S/C22H28FN3O2S/c1-14(2)12-15(13-19(27)28-3)26-11-7-9-17-20(16-8-5-6-10-18(16)23)24-22(29-4)25-21(17)26/h5-6,8,10,14-15H,7,9,11-13H2,1-4H3
InChIKeyMVMUXESHTDCSRE-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate

methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate (PubChem CID 167037421) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate
PubChem CID167037421
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Namemethyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate
SMILESCOC(=O)CC(CC(C)C)N1CCCc2c(-c3ccccc3F)nc(SC)nc21
InChIInChI=1S/C22H28FN3O2S/c1-14(2)12-15(13-19(27)28-3)26-11-7-9-17-20(16-8-5-6-10-18(16)23)24-22(29-4)25-21(17)26/h5-6,8,10,14-15H,7,9,11-13H2,1-4H3
InChIKeyMVMUXESHTDCSRE-UHFFFAOYSA-N
XLogP4.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate?
The IUPAC name of methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate (CID 167037421) is methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate?
The canonical SMILES for methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate is COC(=O)CC(CC(C)C)N1CCCc2c(-c3ccccc3F)nc(SC)nc21.
What is the InChIKey of methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate?
The InChIKey is MVMUXESHTDCSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-14(2)12-15(13-19(27)28-3)26-11-7-9-17-20(16-8-5-6-10-18(16)23)24-22(29-4)25-21(17)26/h5-6,8,10,14-15H,7,9,11-13H2,1-4H3.
What are the key properties of methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate?
methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate has a molecular weight of 417.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-5-methylhexanoate is sourced from PubChem (CID 167037421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).