2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol

C21H14F2N4O2 — CID 161000594

IUPAC2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol
SMILES[C-]#[N+]c1c(Nc2ccccc2O)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
InChIInChI=1S/C21H14F2N4O2/c1-11-7-12-13(8-11)18(23)17(9-14(12)22)29-21-19(24-2)20(25-10-26-21)27-15-5-3-4-6-16(15)28/h3-6,8-10,28H,7H2,1H3,(H,25,26,27)
InChIKeyTVUYTQYGFJOLGG-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.51
Rot. Bonds4

About 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol

2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol (PubChem CID 161000594) has the molecular formula C21H14F2N4O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol
PubChem CID161000594
Molecular FormulaC21H14F2N4O2
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol
SMILES[C-]#[N+]c1c(Nc2ccccc2O)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
InChIInChI=1S/C21H14F2N4O2/c1-11-7-12-13(8-11)18(23)17(9-14(12)22)29-21-19(24-2)20(25-10-26-21)27-15-5-3-4-6-16(15)28/h3-6,8-10,28H,7H2,1H3,(H,25,26,27)
InChIKeyTVUYTQYGFJOLGG-UHFFFAOYSA-N
XLogP5.51
TPSA71.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 158616176
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
CID 161414664
6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
CID 147885557
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
CID 157116251
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 157351254
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine
CID 160570783
1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one
CID 140890821
1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 159071203
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine;[6-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoropyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 157246169
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(1,1-dioxothian-4-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 157265784
cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
CID 140890835
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 146806385

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol (CID 161000594) is 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol is [C-]#[N+]c1c(Nc2ccccc2O)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.
What is the InChIKey of 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol?
The InChIKey is TVUYTQYGFJOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2/c1-11-7-12-13(8-11)18(23)17(9-14(12)22)29-21-19(24-2)20(25-10-26-21)27-15-5-3-4-6-16(15)28/h3-6,8-10,28H,7H2,1H3,(H,25,26,27).
What are the key properties of 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol?
2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol has a molecular weight of 392.37 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 161000594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).