ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

C23H22N6O3S2 — CID 118943830

IUPACethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C23H22N6O3S2/c1-4-32-22(31)13-10-25-23(33-3)29-20(13)28-16-8-5-12-14(27-16)6-7-15-17(12)18-19(34-15)21(30)26-11(2)9-24-18/h5-8,10-11,24H,4,9H2,1-3H3,(H,26,30)(H,25,27,28,29)/t11-/m1/s1
InChIKeyLRMUOYHVJZQNHD-LLVKDONJSA-N
MW494.60 g/mol
LogP4.43
Rot. Bonds5

About ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 118943830) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID118943830
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Nameethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C23H22N6O3S2/c1-4-32-22(31)13-10-25-23(33-3)29-20(13)28-16-8-5-12-14(27-16)6-7-15-17(12)18-19(34-15)21(30)26-11(2)9-24-18/h5-8,10-11,24H,4,9H2,1-3H3,(H,26,30)(H,25,27,28,29)/t11-/m1/s1
InChIKeyLRMUOYHVJZQNHD-LLVKDONJSA-N
XLogP4.43
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-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 171542241
1-[(2-acetyl-7-methylthieno[3,2-f]quinolin-1-yl)amino]propan-2-one;1-(1-amino-7-methylthieno[3,2-f]quinolin-2-yl)ethanone;butan-2-one;5,15-dimethyl-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 157423413
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[4-(4,6-dimethylpyrimidin-2-yl)oxyanilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108777214
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108776170
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 118943830) is ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.
What is the InChIKey of ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LRMUOYHVJZQNHD-LLVKDONJSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-4-32-22(31)13-10-25-23(33-3)29-20(13)28-16-8-5-12-14(27-16)6-7-15-17(12)18-19(34-15)21(30)26-11(2)9-24-18/h5-8,10-11,24H,4,9H2,1-3H3,(H,26,30)(H,25,27,28,29)/t11-/m1/s1.
What are the key properties of ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 118943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).