2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C19H28F3N9O2 — CID 159497745

IUPAC2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCOc1ccc(Nc2nc(N)n(-c3nccc(NC(C)(C)C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H22F3N9O2.3H2/c1-18(2,14(32)25-10-19(20,21)22)29-13-8-9-24-17(27-13)31-15(23)28-16(30-31)26-11-4-6-12(33-3)7-5-11;;;/h4-9H,10H2,1-3H3,(H,25,32)(H,24,27,29)(H3,23,26,28,30);3*1H
InChIKeyLYZPKFZANKBNPO-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.00
Rot. Bonds8

About 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159497745) has the molecular formula C19H28F3N9O2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
PubChem CID159497745
Molecular FormulaC19H28F3N9O2
Molecular Weight471.49 g/mol
Exact Mass471.23
IUPAC Name2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCOc1ccc(Nc2nc(N)n(-c3nccc(NC(C)(C)C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H22F3N9O2.3H2/c1-18(2,14(32)25-10-19(20,21)22)29-13-8-9-24-17(27-13)31-15(23)28-16(30-31)26-11-4-6-12(33-3)7-5-11;;;/h4-9H,10H2,1-3H3,(H,25,32)(H,24,27,29)(H3,23,26,28,30);3*1H
InChIKeyLYZPKFZANKBNPO-UHFFFAOYSA-N
XLogP3.00
TPSA144.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160805345
1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 159022255
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744
(2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 158863452
1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen
CID 160780166
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157005
1-(4-methoxyphenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975976
1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
CID 44525972
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976897
(2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 162091909
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The IUPAC name of 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159497745) is 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.
What is the SMILES notation for 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The canonical SMILES for 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3nccc(NC(C)(C)C(=O)NCC(F)(F)F)n3)n2)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The InChIKey is LYZPKFZANKBNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O2.3H2/c1-18(2,14(32)25-10-19(20,21)22)29-13-8-9-24-17(27-13)31-15(23)28-16(30-31)26-11-4-6-12(33-3)7-5-11;;;/h4-9H,10H2,1-3H3,(H,25,32)(H,24,27,29)(H3,23,26,28,30);3*1H.
What are the key properties of 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 471.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159497745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).