2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C20H21F3N6O — CID 58494267

IUPAC2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESN[C@H]1CC[C@@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]ccc3n2)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/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13+
InChIKeyVWACYUAZKMPNOH-BETUJISGSA-N
MW418.42 g/mol
LogP3.76
Rot. Bonds4

About 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494267) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494267
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESN[C@H]1CC[C@@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]ccc3n2)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/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13+
InChIKeyVWACYUAZKMPNOH-BETUJISGSA-N
XLogP3.76
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one 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
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
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
2-phenylamino-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzylamide
CID 16719316
N-((cis)-4-(4,6-bis(dimethylamino)pyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494267) is 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is N[C@H]1CC[C@@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]ccc3n2)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VWACYUAZKMPNOH-BETUJISGSA-N. 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/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13+.
What are the key properties of 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 418.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).