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

C25H32N8O — CID 24821851

IUPAC4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-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)c2ccccc2)n1
InChIInChI=1S/C25H32N8O/c1-16-9-10-19(22(26)34)13-21(16)29-24-30-23(28-20-11-12-27-14-20)31-25(32-24)33(3)15-17(2)18-7-5-4-6-8-18/h4-10,13,17,20,27H,11-12,14-15H2,1-3H3,(H2,26,34)(H2,28,29,30,31,32)/t17?,20-/m0/s1
InChIKeyQDFQCKGBSLYECL-OZBJMMHXSA-N
MW460.59 g/mol
LogP3.04
Rot. Bonds9

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

4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 24821851) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID24821851
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-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)c2ccccc2)n1
InChIInChI=1S/C25H32N8O/c1-16-9-10-19(22(26)34)13-21(16)29-24-30-23(28-20-11-12-27-14-20)31-25(32-24)33(3)15-17(2)18-7-5-4-6-8-18/h4-10,13,17,20,27H,11-12,14-15H2,1-3H3,(H2,26,34)(H2,28,29,30,31,32)/t17?,20-/m0/s1
InChIKeyQDFQCKGBSLYECL-OZBJMMHXSA-N
XLogP3.04
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.04
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-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 24821851) is 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-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)c2ccccc2)n1.
What is the InChIKey of 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is QDFQCKGBSLYECL-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H32N8O/c1-16-9-10-19(22(26)34)13-21(16)29-24-30-23(28-20-11-12-27-14-20)31-25(32-24)33(3)15-17(2)18-7-5-4-6-8-18/h4-10,13,17,20,27H,11-12,14-15H2,1-3H3,(H2,26,34)(H2,28,29,30,31,32)/t17?,20-/m0/s1.
What are the key properties of 4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide?
4-methyl-3-[[4-[methyl(2-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 460.59 g/mol, XLogP of 3.04, 9 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-phenylpropyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 24821851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).