(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide

C26H25F2N7O — CID 41284480

IUPAC(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C26H25F2N7O/c1-15-12-16(2)14-18(13-15)30-23(36)17(3)29-24-33-25(31-21-10-6-4-8-19(21)27)35-26(34-24)32-22-11-7-5-9-20(22)28/h4-14,17H,1-3H3,(H,30,36)(H3,29,31,32,33,34,35)/t17-/m0/s1
InChIKeyFLHNNMDIIZCUCV-KRWDZBQOSA-N
MW489.53 g/mol
LogP5.69
Rot. Bonds8

About (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide

(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide (PubChem CID 41284480) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide
PubChem CID41284480
Molecular FormulaC26H25F2N7O
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C26H25F2N7O/c1-15-12-16(2)14-18(13-15)30-23(36)17(3)29-24-33-25(31-21-10-6-4-8-19(21)27)35-26(34-24)32-22-11-7-5-9-20(22)28/h4-14,17H,1-3H3,(H,30,36)(H3,29,31,32,33,34,35)/t17-/m0/s1
InChIKeyFLHNNMDIIZCUCV-KRWDZBQOSA-N
XLogP5.69
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)propanamide
CID 41284487
(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide
CID 41284505
(2R)-2-[[4,6-bis(3,5-dimethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 41284516
2-(3,4-dimethylanilino)-N-(2-fluorophenyl)propanamide
CID 51167745
(2S)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 41263728
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589
(2R)-2-(2-fluoroanilino)-N-naphthalen-1-ylpropanamide
CID 7872612
N-(3,5-dimethylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51159202
(2S)-N-(2-fluorophenyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 7928579
N-(2-fluorophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890221
N-(2,6-difluorophenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336774
(2R)-2-[[4,6-bis(4-ethylanilino)-1,3,5-triazin-2-yl]amino]-N-(2-methoxyphenyl)propanamide
CID 41339652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide (CID 41284480) is (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(NC(=O)[C@H](C)Nc2nc(Nc3ccccc3F)nc(Nc3ccccc3F)n2)c1.
What is the InChIKey of (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide?
The InChIKey is FLHNNMDIIZCUCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-15-12-16(2)14-18(13-15)30-23(36)17(3)29-24-33-25(31-21-10-6-4-8-19(21)27)35-26(34-24)32-22-11-7-5-9-20(22)28/h4-14,17H,1-3H3,(H,30,36)(H3,29,31,32,33,34,35)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide?
(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide has a molecular weight of 489.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 41284480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).