2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide

C30H39ClN6O4S — CID 71764395

IUPAC2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyLMBKLNFIUZRASR-UHFFFAOYSA-N
MW615.20 g/mol
LogP5.56
Rot. Bonds11

About 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide

2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide (PubChem CID 71764395) has the molecular formula C30H39ClN6O4S and a molecular weight of 615.20 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
PubChem CID71764395
Molecular FormulaC30H39ClN6O4S
Molecular Weight615.20 g/mol
Exact Mass614.24
IUPAC Name2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyLMBKLNFIUZRASR-UHFFFAOYSA-N
XLogP5.56
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide 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

Ceritinib
CID 57379345
2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide
CID 137628668
CID 138108958
CID 138108958
5-Chloro-N~2~-{5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-[(Propan-2-Yl)oxy]phenyl}-N~4~-{1-Methyl-3-[(Propan-2-Yl)sulfonyl]-1h-Pyrazol-4-Yl}pyrimidine-2,4-Diamine
CID 118988436
5-chloro-2-N-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 78319165
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-isopropoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 102593972
2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549519
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185893
5-chloro-2-N-(2-ethyl-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186941
5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186943
1-[8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 122186945
1-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-hydroxyethanone
CID 122186946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide (CID 71764395) is 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
The InChIKey is LMBKLNFIUZRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36).
What are the key properties of 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide has a molecular weight of 615.20 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 71764395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).