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1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol

C23H27ClN4O2S — CID 139395900

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
SMILESCCc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC(O)CC3)n2)c1C
InChIInChI=1S/C23H27ClN4O2S/c1-5-14-11-18(30-3)20(24)19(13(14)2)17-10-15-12-25-23(31-4)27-21(15)22(26-17)28-8-6-16(29)7-9-28/h10-12,16,29H,5-9H2,1-4H3
InChIKeyIOWWXRDAIUPYSY-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.91
Rot. Bonds5

About 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol

1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol (PubChem CID 139395900) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
PubChem CID139395900
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
SMILESCCc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC(O)CC3)n2)c1C
InChIInChI=1S/C23H27ClN4O2S/c1-5-14-11-18(30-3)20(24)19(13(14)2)17-10-15-12-25-23(31-4)27-21(15)22(26-17)28-8-6-16(29)7-9-28/h10-12,16,29H,5-9H2,1-4H3
InChIKeyIOWWXRDAIUPYSY-UHFFFAOYSA-N
XLogP4.91
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The IUPAC name of 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol (CID 139395900) is 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol is CCc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC(O)CC3)n2)c1C.
What is the InChIKey of 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The InChIKey is IOWWXRDAIUPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-5-14-11-18(30-3)20(24)19(13(14)2)17-10-15-12-25-23(31-4)27-21(15)22(26-17)28-8-6-16(29)7-9-28/h10-12,16,29H,5-9H2,1-4H3.
What are the key properties of 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol has a molecular weight of 459.02 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol is sourced from PubChem (CID 139395900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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