3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide

C24H38N8O — CID 24821979

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C24H38N8O/c1-15(2)26-20(33)17-9-8-16(3)19(12-17)28-22-29-21(27-18-10-11-25-13-18)30-23(31-22)32(7)14-24(4,5)6/h8-9,12,15,18,25H,10-11,13-14H2,1-7H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1
InChIKeyWYTSROGBKFLLGN-SFHVURJKSA-N
MW454.62 g/mol
LogP3.32
Rot. Bonds8

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 24821979) has the molecular formula C24H38N8O and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide
PubChem CID24821979
Molecular FormulaC24H38N8O
Molecular Weight454.62 g/mol
Exact Mass454.32
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C24H38N8O/c1-15(2)26-20(33)17-9-8-16(3)19(12-17)28-22-29-21(27-18-10-11-25-13-18)30-23(31-22)32(7)14-24(4,5)6/h8-9,12,15,18,25H,10-11,13-14H2,1-7H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1
InChIKeyWYTSROGBKFLLGN-SFHVURJKSA-N
XLogP3.32
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide (CID 24821979) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1.
What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is WYTSROGBKFLLGN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N8O/c1-15(2)26-20(33)17-9-8-16(3)19(12-17)28-22-29-21(27-18-10-11-25-13-18)30-23(31-22)32(7)14-24(4,5)6/h8-9,12,15,18,25H,10-11,13-14H2,1-7H3,(H,26,33)(H2,27,28,29,30,31)/t18-/m0/s1.
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 454.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 24821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).