N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

C43H48Cl2N10O3S — CID 158765439

IUPACN-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
SMILESCC(=O)Nc1ccc(CCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1C.Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C23H26ClN5O.C20H22ClN5O2S/c1-14-12-17(9-10-20(14)27-16(3)30)6-5-11-26-22-13-21(28-23(25)29-22)18-7-4-8-19(24)15(18)2;1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h4,7-10,12-13H,5-6,11H2,1-3H3,(H,27,30)(H3,25,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyIPEURUNADGIFNG-UHFFFAOYSA-N
MW855.90 g/mol
LogP8.53
Rot. Bonds14

About N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (PubChem CID 158765439) has the molecular formula C43H48Cl2N10O3S and a molecular weight of 855.90 g/mol. Its IUPAC name is N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
PubChem CID158765439
Molecular FormulaC43H48Cl2N10O3S
Molecular Weight855.90 g/mol
Exact Mass854.30
IUPAC NameN-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
SMILESCC(=O)Nc1ccc(CCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1C.Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1
InChIInChI=1S/C23H26ClN5O.C20H22ClN5O2S/c1-14-12-17(9-10-20(14)27-16(3)30)6-5-11-26-22-13-21(28-23(25)29-22)18-7-4-8-19(24)15(18)2;1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h4,7-10,12-13H,5-6,11H2,1-3H3,(H,27,30)(H3,25,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26)
InChIKeyIPEURUNADGIFNG-UHFFFAOYSA-N
XLogP8.53
TPSA203.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.90
LogP ≤ 58.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine 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

3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71274251
3-[1-[[2-Amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060394
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]ethyl]pyrimidine-2,4-diamine
CID 118559246
1-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-3-tert-butylurea;1-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-3-prop-2-enylurea;4-N-[3-(4-amino-2-fluorophenyl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;4-N-[3-(6-amino-3-pyridinyl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-(3-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine;ethyl N-[[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamoyl]carbamate
CID 159257311
2-[(6-Benzyl-9-chloro-5,5-dioxido-6H-pyrimido[5,4-C][2,1]benzothiazin-2-YL)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 46336283
2-[(6-Benzyl-9-chloro-5,5-dioxido-6H-pyrimido[5,4-C][2,1]benzothiazin-2-YL)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46336288
2-[(6-Benzyl-9-chloro-5,5-dioxido-6H-pyrimido[5,4-C][2,1]benzothiazin-2-YL)sulfanyl]-N-(4-isopropylphenyl)acetamide
CID 46336300
2-[(6-Benzyl-9-chloro-5,5-dioxido-6H-pyrimido[5,4-C][2,1]benzothiazin-2-YL)sulfanyl]-N-mesitylacetamide
CID 46336302
N-(2-Chlorobenzyl)-2-{[6-(3-methylbenzyl)-5,5-dioxido-6H-pyrimido[5,4-C][2,1]benzothiazin-2-YL]sulfanyl}acetamide
CID 46506786
6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
CID 158765440

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (CID 158765439) is N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is CC(=O)Nc1ccc(CCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1C.Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1.
What is the InChIKey of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
The InChIKey is IPEURUNADGIFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O.C20H22ClN5O2S/c1-14-12-17(9-10-20(14)27-16(3)30)6-5-11-26-22-13-21(28-23(25)29-22)18-7-4-8-19(24)15(18)2;1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h4,7-10,12-13H,5-6,11H2,1-3H3,(H,27,30)(H3,25,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26).
What are the key properties of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?
N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 855.90 g/mol, XLogP of 8.53, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).