2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

C20H29ClN8O — CID 59913178

IUPAC2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1cc(Cl)c(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C20H29ClN8O/c1-11(2)10-29(4)20-27-18(24-13-5-6-23-9-13)26-19(28-20)25-16-8-14(17(22)30)15(21)7-12(16)3/h7-8,11,13,23H,5-6,9-10H2,1-4H3,(H2,22,30)(H2,24,25,26,27,28)/t13-/m1/s1
InChIKeyGPEXEAZIEFQMFU-CYBMUJFWSA-N
MW432.96 g/mol
LogP2.54
Rot. Bonds8

About 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide

2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 59913178) has the molecular formula C20H29ClN8O and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID59913178
Molecular FormulaC20H29ClN8O
Molecular Weight432.96 g/mol
Exact Mass432.22
IUPAC Name2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1cc(Cl)c(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C20H29ClN8O/c1-11(2)10-29(4)20-27-18(24-13-5-6-23-9-13)26-19(28-20)25-16-8-14(17(22)30)15(21)7-12(16)3/h7-8,11,13,23H,5-6,9-10H2,1-4H3,(H2,22,30)(H2,24,25,26,27,28)/t13-/m1/s1
InChIKeyGPEXEAZIEFQMFU-CYBMUJFWSA-N
XLogP2.54
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 59913178) is 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is Cc1cc(Cl)c(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1.
What is the InChIKey of 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is GPEXEAZIEFQMFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H29ClN8O/c1-11(2)10-29(4)20-27-18(24-13-5-6-23-9-13)26-19(28-20)25-16-8-14(17(22)30)15(21)7-12(16)3/h7-8,11,13,23H,5-6,9-10H2,1-4H3,(H2,22,30)(H2,24,25,26,27,28)/t13-/m1/s1.
What are the key properties of 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 432.96 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 59913178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).