3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol

C22H17F3N4O2 — CID 118905413

IUPAC3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol
SMILESCOc1cccc(Nc2nc(Nc3cc4ccccc4cc3O)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2/c1-31-16-8-4-7-15(11-16)27-20-17(22(23,24)25)12-26-21(29-20)28-18-9-13-5-2-3-6-14(13)10-19(18)30/h2-12,30H,1H3,(H2,26,27,28,29)
InChIKeyKDHWJRDTCUNLLZ-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.85
Rot. Bonds5

About 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol

3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol (PubChem CID 118905413) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol.

Molecular Properties

Compound Name3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol
PubChem CID118905413
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol
SMILESCOc1cccc(Nc2nc(Nc3cc4ccccc4cc3O)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2/c1-31-16-8-4-7-15(11-16)27-20-17(22(23,24)25)12-26-21(29-20)28-18-9-13-5-2-3-6-14(13)10-19(18)30/h2-12,30H,1H3,(H2,26,27,28,29)
InChIKeyKDHWJRDTCUNLLZ-UHFFFAOYSA-N
XLogP5.85
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

WO2022098809, Example 4-1
CID 163291099
4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291232
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291258
4-[2-(1,1-difluoroethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291279
2-[[2-(3-Methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530276
2-[[2-(3-Methoxyanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530286
5-chloro-N2-(8-methoxy-3-(2-methoxyethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-N4-(2-methoxy-4-morpholinophenyl)pyrimidine-2,4-diamine
CID 53318635
5-chloro-N2-(3-(2,2-difluoroethyl)-8-methoxy-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-N4-(2-methoxy-4-morpholinophenyl)pyrimidine-2,4-diamine
CID 53325211
US11180482, Example I-27
CID 134564675
2-[4-[2-[3-Methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
CID 142751206
WO2022098809, Example 4-11
CID 163291190
Hpk1-IN-43
CID 171116096

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol?
The IUPAC name of 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol (CID 118905413) is 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol.
What is the SMILES notation for 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol?
The canonical SMILES for 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol is COc1cccc(Nc2nc(Nc3cc4ccccc4cc3O)ncc2C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol?
The InChIKey is KDHWJRDTCUNLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-31-16-8-4-7-15(11-16)27-20-17(22(23,24)25)12-26-21(29-20)28-18-9-13-5-2-3-6-14(13)10-19(18)30/h2-12,30H,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol?
3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol has a molecular weight of 426.40 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]naphthalen-2-ol is sourced from PubChem (CID 118905413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).