5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one

C24H21ClN6O2S — CID 172576462

IUPAC5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one
SMILESCN1CCc2nc(Cl)nc(Oc3ccc4c(ccc5sc6c(c54)NCC4(CC4)NC6=O)n3)c2C1
InChIInChI=1S/C24H21ClN6O2S/c1-31-9-6-15-13(10-31)22(29-23(25)28-15)33-17-5-2-12-14(27-17)3-4-16-18(12)19-20(34-16)21(32)30-24(7-8-24)11-26-19/h2-5,26H,6-11H2,1H3,(H,30,32)
InChIKeyNYRBGNUCJVGIJU-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.36
Rot. Bonds2

About 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one

5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one (PubChem CID 172576462) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one.

Molecular Properties

Compound Name5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one
PubChem CID172576462
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one
SMILESCN1CCc2nc(Cl)nc(Oc3ccc4c(ccc5sc6c(c54)NCC4(CC4)NC6=O)n3)c2C1
InChIInChI=1S/C24H21ClN6O2S/c1-31-9-6-15-13(10-31)22(29-23(25)28-15)33-17-5-2-12-14(27-17)3-4-16-18(12)19-20(34-16)21(32)30-24(7-8-24)11-26-19/h2-5,26H,6-11H2,1H3,(H,30,32)
InChIKeyNYRBGNUCJVGIJU-UHFFFAOYSA-N
XLogP4.36
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one?
The IUPAC name of 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one (CID 172576462) is 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one.
What is the SMILES notation for 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one?
The canonical SMILES for 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one is CN1CCc2nc(Cl)nc(Oc3ccc4c(ccc5sc6c(c54)NCC4(CC4)NC6=O)n3)c2C1.
What is the InChIKey of 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one?
The InChIKey is NYRBGNUCJVGIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-31-9-6-15-13(10-31)22(29-23(25)28-15)33-17-5-2-12-14(27-17)3-4-16-18(12)19-20(34-16)21(32)30-24(7-8-24)11-26-19/h2-5,26H,6-11H2,1H3,(H,30,32).
What are the key properties of 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one?
5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one has a molecular weight of 492.99 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)oxy]spiro[11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-15,1'-cyclopropane]-13-one is sourced from PubChem (CID 172576462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).