(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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

C24H25ClN6O3S — CID 142431435

IUPAC(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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
SMILESCOCCN(C)Cc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1
InChIInChI=1S/C24H25ClN6O3S/c1-13-10-26-20-19-15-4-7-18(29-16(15)5-6-17(19)35-21(20)22(32)28-13)34-23-14(11-27-24(25)30-23)12-31(2)8-9-33-3/h4-7,11,13,26H,8-10,12H2,1-3H3,(H,28,32)/t13-/m0/s1
InChIKeyAZVDQPXDQJRJLY-ZDUSSCGKSA-N
MW513.02 g/mol
LogP4.31
Rot. Bonds7

About (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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

(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 (PubChem CID 142431435) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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.

Molecular Properties

Compound Name(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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
PubChem CID142431435
Molecular FormulaC24H25ClN6O3S
Molecular Weight513.02 g/mol
Exact Mass512.14
IUPAC Name(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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
SMILESCOCCN(C)Cc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1
InChIInChI=1S/C24H25ClN6O3S/c1-13-10-26-20-19-15-4-7-18(29-16(15)5-6-17(19)35-21(20)22(32)28-13)34-23-14(11-27-24(25)30-23)12-31(2)8-9-33-3/h4-7,11,13,26H,8-10,12H2,1-3H3,(H,28,32)/t13-/m0/s1
InChIKeyAZVDQPXDQJRJLY-ZDUSSCGKSA-N
XLogP4.31
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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?
The IUPAC name of (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 142431435) is (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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.
What is the SMILES notation for (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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?
The canonical SMILES for (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 is COCCN(C)Cc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.
What is the InChIKey of (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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?
The InChIKey is AZVDQPXDQJRJLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-13-10-26-20-19-15-4-7-18(29-16(15)5-6-17(19)35-21(20)22(32)28-13)34-23-14(11-27-24(25)30-23)12-31(2)8-9-33-3/h4-7,11,13,26H,8-10,12H2,1-3H3,(H,28,32)/t13-/m0/s1.
What are the key properties of (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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?
(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 has a molecular weight of 513.02 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)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 is sourced from PubChem (CID 142431435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).