[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium

C20H22F3N6O+ — CID 78225410

IUPAC[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium
SMILES[NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,9-10,12-13H,4-8,24H2,(H2,26,27,28,29)/p+1
InChIKeyPZAVPEZDLOBZJE-UHFFFAOYSA-O
MW419.43 g/mol
LogP2.97
Rot. Bonds4

About [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium

[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium (PubChem CID 78225410) has the molecular formula C20H22F3N6O+ and a molecular weight of 419.43 g/mol. Its IUPAC name is [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium
PubChem CID78225410
Molecular FormulaC20H22F3N6O+
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium
SMILES[NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,9-10,12-13H,4-8,24H2,(H2,26,27,28,29)/p+1
InChIKeyPZAVPEZDLOBZJE-UHFFFAOYSA-O
XLogP2.97
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium with MolForge

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Related Compounds

Prt-060318
CID 11493841
Syk Inhibitor II
CID 9549296
2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
3-((4-((3-Fluorophenyl)amino)pyrimidin-2-yl)amino)benzamide
CID 25138030
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
6-Anilino-4-[[3-(prop-2-enoylamino)phenyl]methylamino]pyridine-3-carboxamide
CID 137632228
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
2-(3-Cyano-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid benzylamide
CID 10092198
2-(3-Fluorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzyl-amide
CID 10430464
2-(4-Aminobutylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide
CID 11710403

Frequently Asked Questions

What is the IUPAC name of [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium?
The IUPAC name of [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium (CID 78225410) is [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium.
What is the SMILES notation for [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium?
The canonical SMILES for [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium is [NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1.
What is the InChIKey of [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium?
The InChIKey is PZAVPEZDLOBZJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,9-10,12-13H,4-8,24H2,(H2,26,27,28,29)/p+1.
What are the key properties of [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium?
[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium has a molecular weight of 419.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 78225410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).