4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C22H22ClN5O4S — CID 11525994

IUPAC4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc4c3S(=O)(=O)CCC4)n2)c(OC)c1
InChIInChI=1S/C22H22ClN5O4S/c1-24-21(29)14-8-9-16(18(11-14)32-2)27-22-25-12-15(23)20(28-22)26-17-7-3-5-13-6-4-10-33(30,31)19(13)17/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIIQZMZQNOUYLPO-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.71
Rot. Bonds6

About 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 11525994) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID11525994
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc4c3S(=O)(=O)CCC4)n2)c(OC)c1
InChIInChI=1S/C22H22ClN5O4S/c1-24-21(29)14-8-9-16(18(11-14)32-2)27-22-25-12-15(23)20(28-22)26-17-7-3-5-13-6-4-10-33(30,31)19(13)17/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyIIQZMZQNOUYLPO-UHFFFAOYSA-N
XLogP3.71
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide 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

5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 11657343
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163505386
2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175480802
2-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25159006
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-7-methoxy-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 153297153
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 11525994) is 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc4c3S(=O)(=O)CCC4)n2)c(OC)c1.
What is the InChIKey of 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is IIQZMZQNOUYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-24-21(29)14-8-9-16(18(11-14)32-2)27-22-25-12-15(23)20(28-22)26-17-7-3-5-13-6-4-10-33(30,31)19(13)17/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 487.97 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)amino]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 11525994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).