5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

C22H18ClN7O3S — CID 172576519

IUPAC5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
SMILESCC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5C(=O)N(C)CC6)cnc4c23)C(=O)N1
InChIInChI=1S/C22H18ClN7O3S/c1-9-7-24-17-15-12(34-18(17)19(31)26-9)4-3-11-16(15)25-8-13(27-11)33-20-14-10(28-22(23)29-20)5-6-30(2)21(14)32/h3-4,8-9,24H,5-7H2,1-2H3,(H,26,31)
InChIKeyWLCSGWMNLUKRHH-UHFFFAOYSA-N
MW495.95 g/mol
LogP3.25
Rot. Bonds2

About 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (PubChem CID 172576519) has the molecular formula C22H18ClN7O3S and a molecular weight of 495.95 g/mol. Its IUPAC name is 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
PubChem CID172576519
Molecular FormulaC22H18ClN7O3S
Molecular Weight495.95 g/mol
Exact Mass495.09
IUPAC Name5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
SMILESCC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5C(=O)N(C)CC6)cnc4c23)C(=O)N1
InChIInChI=1S/C22H18ClN7O3S/c1-9-7-24-17-15-12(34-18(17)19(31)26-9)4-3-11-16(15)25-8-13(27-11)33-20-14-10(28-22(23)29-20)5-6-30(2)21(14)32/h3-4,8-9,24H,5-7H2,1-2H3,(H,26,31)
InChIKeyWLCSGWMNLUKRHH-UHFFFAOYSA-N
XLogP3.25
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one with MolForge

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Related Compounds

5-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 172576537
(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969728
(15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969557
(15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969926
(15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969541
tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 170969872
(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431432
(15R)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936888
(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431412
(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
CID 142431340
(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936986
5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142737507

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The IUPAC name of 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (CID 172576519) is 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.
What is the SMILES notation for 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The canonical SMILES for 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is CC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5C(=O)N(C)CC6)cnc4c23)C(=O)N1.
What is the InChIKey of 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The InChIKey is WLCSGWMNLUKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O3S/c1-9-7-24-17-15-12(34-18(17)19(31)26-9)4-3-11-16(15)25-8-13(27-11)33-20-14-10(28-22(23)29-20)5-6-30(2)21(14)32/h3-4,8-9,24H,5-7H2,1-2H3,(H,26,31).
What are the key properties of 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one has a molecular weight of 495.95 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is sourced from PubChem (CID 172576519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).