1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one

C18H18F4N8O2 — CID 159022255

IUPAC1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCC(=O)CCC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C18H18F4N8O2/c1-32-12-4-2-10(3-5-12)26-16-28-15(23)30(29-16)17-25-9-13(19)14(27-17)24-8-11(31)6-7-18(20,21)22/h2-5,9H,6-8H2,1H3,(H,24,25,27)(H3,23,26,28,29)
InChIKeyKMFDAVXOPXFWBS-UHFFFAOYSA-N
MW454.39 g/mol
LogP2.85
Rot. Bonds9

About 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one

1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one (PubChem CID 159022255) has the molecular formula C18H18F4N8O2 and a molecular weight of 454.39 g/mol. Its IUPAC name is 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 Properties

Compound Name1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
PubChem CID159022255
Molecular FormulaC18H18F4N8O2
Molecular Weight454.39 g/mol
Exact Mass454.15
IUPAC Name1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
SMILESCOc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCC(=O)CCC(F)(F)F)n3)n2)cc1
InChIInChI=1S/C18H18F4N8O2/c1-32-12-4-2-10(3-5-12)26-16-28-15(23)30(29-16)17-25-9-13(19)14(27-17)24-8-11(31)6-7-18(20,21)22/h2-5,9H,6-8H2,1H3,(H,24,25,27)(H3,23,26,28,29)
InChIKeyKMFDAVXOPXFWBS-UHFFFAOYSA-N
XLogP2.85
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(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
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
(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-(4-methoxyphenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975976
(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
3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976428
2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 175672865
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
N,N-diethyl-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109262395
N-(4-methoxyphenyl)-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 126478513
[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
CID 174817692

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The IUPAC name of 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) is 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCC(=O)CCC(F)(F)F)n3)n2)cc1.
What is the InChIKey of 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The InChIKey is KMFDAVXOPXFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2/c1-32-12-4-2-10(3-5-12)26-16-28-15(23)30(29-16)17-25-9-13(19)14(27-17)24-8-11(31)6-7-18(20,21)22/h2-5,9H,6-8H2,1H3,(H,24,25,27)(H3,23,26,28,29).
What are the key properties of 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one has a molecular weight of 454.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 159022255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).