5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol

C25H22F2N6O — CID 171743816

IUPAC5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)(N)CC3)n3ccnc3c2-c2ccc(F)c(O)c2)cc1F
InChIInChI=1S/C25H22F2N6O/c1-25(28)7-10-32(11-8-25)24-31-22(16-4-6-19(29-2)18(27)13-16)21(23-30-9-12-33(23)24)15-3-5-17(26)20(34)14-15/h3-6,9,12-14,34H,7-8,10-11,28H2,1H3
InChIKeyKOZDQOOSFXDCJL-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.92
Rot. Bonds3

About 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol

5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol (PubChem CID 171743816) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol
PubChem CID171743816
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)(N)CC3)n3ccnc3c2-c2ccc(F)c(O)c2)cc1F
InChIInChI=1S/C25H22F2N6O/c1-25(28)7-10-32(11-8-25)24-31-22(16-4-6-19(29-2)18(27)13-16)21(23-30-9-12-33(23)24)15-3-5-17(26)20(34)14-15/h3-6,9,12-14,34H,7-8,10-11,28H2,1H3
InChIKeyKOZDQOOSFXDCJL-UHFFFAOYSA-N
XLogP4.92
TPSA84.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
CID 171743869
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744689
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
CID 123149956
1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744605
(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
[4-[7-(4-cyanophenyl)-5-[4-(dimethylamino)piperidin-1-yl]imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenyl]-methylcarbamic acid
CID 122584035
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
CID 123710149
(3S,4S)-8-[8-(1H-indazol-5-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 154636569
tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 122584156

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol?
The IUPAC name of 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol (CID 171743816) is 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol.
What is the SMILES notation for 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol?
The canonical SMILES for 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol is [C-]#[N+]c1ccc(-c2nc(N3CCC(C)(N)CC3)n3ccnc3c2-c2ccc(F)c(O)c2)cc1F.
What is the InChIKey of 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol?
The InChIKey is KOZDQOOSFXDCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-25(28)7-10-32(11-8-25)24-31-22(16-4-6-19(29-2)18(27)13-16)21(23-30-9-12-33(23)24)15-3-5-17(26)20(34)14-15/h3-6,9,12-14,34H,7-8,10-11,28H2,1H3.
What are the key properties of 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol?
5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol has a molecular weight of 460.49 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol is sourced from PubChem (CID 171743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).