4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine

C23H22F2N4O4S — CID 46072812

IUPAC4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccccc1)N1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C23H22F2N4O4S/c24-19-7-6-16(14-20(19)25)33-22-18-15-29(34(30,31)17-4-2-1-3-5-17)9-8-21(18)26-23(27-22)28-10-12-32-13-11-28/h1-7,14H,8-13,15H2
InChIKeyPKPTVZKFXUMUTM-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.13
Rot. Bonds5

About 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine

4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine (PubChem CID 46072812) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
PubChem CID46072812
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccccc1)N1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C23H22F2N4O4S/c24-19-7-6-16(14-20(19)25)33-22-18-15-29(34(30,31)17-4-2-1-3-5-17)9-8-21(18)26-23(27-22)28-10-12-32-13-11-28/h1-7,14H,8-13,15H2
InChIKeyPKPTVZKFXUMUTM-UHFFFAOYSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46050786
4-[6-(3-chlorophenyl)sulfonyl-4-(2-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072808
[4-(3,4-difluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073455
6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072899
4-[6-ethylsulfonyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 42855614
4-(2-fluorophenoxy)-6-(3-methylphenyl)sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072914
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42871004
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072918
1-[4-(4-fluoro-3-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 42871304
6-(4-chlorophenyl)sulfonyl-4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870973
(4-chlorophenyl)-(2-morpholin-4-yl-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42855427
1-(2-morpholin-4-yl-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42871127

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine (CID 46072812) is 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine is O=S(=O)(c1ccccc1)N1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine?
The InChIKey is PKPTVZKFXUMUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c24-19-7-6-16(14-20(19)25)33-22-18-15-29(34(30,31)17-4-2-1-3-5-17)9-8-21(18)26-23(27-22)28-10-12-32-13-11-28/h1-7,14H,8-13,15H2.
What are the key properties of 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine?
4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine has a molecular weight of 488.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzenesulfonyl)-4-(3,4-difluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 46072812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).