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

C20H30N8O — CID 11203042

IUPAC4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C20H30N8O/c1-12(2)11-28(4)20-26-18(23-15-7-8-22-10-15)25-19(27-20)24-16-9-14(17(21)29)6-5-13(16)3/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3,(H2,21,29)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyGLZVGITYALULNP-OAHLLOKOSA-N
MW398.52 g/mol
LogP1.89
Rot. Bonds8

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

4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 11203042) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID11203042
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C20H30N8O/c1-12(2)11-28(4)20-26-18(23-15-7-8-22-10-15)25-19(27-20)24-16-9-14(17(21)29)6-5-13(16)3/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3,(H2,21,29)(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyGLZVGITYALULNP-OAHLLOKOSA-N
XLogP1.89
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 11203042) is 4-methyl-3-[[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 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)C)n1.
What is the InChIKey of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is GLZVGITYALULNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N8O/c1-12(2)11-28(4)20-26-18(23-15-7-8-22-10-15)25-19(27-20)24-16-9-14(17(21)29)6-5-13(16)3/h5-6,9,12,15,22H,7-8,10-11H2,1-4H3,(H2,21,29)(H2,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 398.52 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 11203042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).