5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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

C24H21ClN6O2S — CID 166855182

IUPAC5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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
SMILESCN1CC=C(c2cnc(Cl)nc2Oc2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)CC1
InChIInChI=1S/C24H21ClN6O2S/c1-31-10-6-13(7-11-31)15-12-28-24(25)30-23(15)33-18-5-2-14-16(29-18)3-4-17-19(14)20-21(34-17)22(32)27-9-8-26-20/h2-6,12,26H,7-11H2,1H3,(H,27,32)
InChIKeyYQLDTQDWVKETCC-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.56
Rot. Bonds3

About 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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

5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 (PubChem CID 166855182) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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.

Molecular Properties

Compound Name5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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
PubChem CID166855182
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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
SMILESCN1CC=C(c2cnc(Cl)nc2Oc2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)CC1
InChIInChI=1S/C24H21ClN6O2S/c1-31-10-6-13(7-11-31)15-12-28-24(25)30-23(15)33-18-5-2-14-16(29-18)3-4-17-19(14)20-21(34-17)22(32)27-9-8-26-20/h2-6,12,26H,7-11H2,1H3,(H,27,32)
InChIKeyYQLDTQDWVKETCC-UHFFFAOYSA-N
XLogP4.56
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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?
The IUPAC name of 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 166855182) is 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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.
What is the SMILES notation for 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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?
The canonical SMILES for 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 is CN1CC=C(c2cnc(Cl)nc2Oc2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)CC1.
What is the InChIKey of 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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?
The InChIKey is YQLDTQDWVKETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-31-10-6-13(7-11-31)15-12-28-24(25)30-23(15)33-18-5-2-14-16(29-18)3-4-17-19(14)20-21(34-17)22(32)27-9-8-26-20/h2-6,12,26H,7-11H2,1H3,(H,27,32).
What are the key properties of 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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?
5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 has a molecular weight of 492.99 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-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 is sourced from PubChem (CID 166855182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).