5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one

C28H36F2N6O3 — CID 146530594

IUPAC5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
SMILESCn1c(N)c(-c2cc(-c3ccc(OCCCN4CCC(F)CC4)nc3)c(F)cc2N)n(C2CCOCC2)c1=O
InChIInChI=1S/C28H36F2N6O3/c1-34-27(32)26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)31)18-3-4-25(33-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14,31-32H2,1H3
InChIKeyHSPHRCWXEDQTTB-UHFFFAOYSA-N
MW542.63 g/mol
LogP3.77
Rot. Bonds8

About 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one

5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one (PubChem CID 146530594) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
PubChem CID146530594
Molecular FormulaC28H36F2N6O3
Molecular Weight542.63 g/mol
Exact Mass542.28
IUPAC Name5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
SMILESCn1c(N)c(-c2cc(-c3ccc(OCCCN4CCC(F)CC4)nc3)c(F)cc2N)n(C2CCOCC2)c1=O
InChIInChI=1S/C28H36F2N6O3/c1-34-27(32)26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)31)18-3-4-25(33-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14,31-32H2,1H3
InChIKeyHSPHRCWXEDQTTB-UHFFFAOYSA-N
XLogP3.77
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Azd-1390
CID 126689157
8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118498683
5-methyl-N-[6-(2-pyridin-2-ylethoxy)-3-pyridinyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 44298118
7-Fluoro-3-methyl-8-[6-[3-(1-piperidyl)propoxy]-3-pyridyl]-1-tetrahydropyran-4-yl-imidazo[4,5-c]quinolin-2-one
CID 118523423
3-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)methyl]-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 168285828
6-[5-[(6-Fluoro-2-pyridinyl)oxymethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78320234
7-Fluoro-1-methyl-6-[5-[(4-methyl-2-pyridinyl)oxymethyl]-3-pyridinyl]-3,4-dihydroquinolin-2-one
CID 78320544
7-Fluoro-6-[5-[(6-fluoro-2-pyridinyl)oxymethyl]-4-methyl-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78320870
6-[5-(5-fluoro-pyridin-2-yloxymethyl)-pyridin-3-yl]-1-methyl-3,4-dihydro-1H-quinolin-2-one
CID 78324616
8-[6-[3-(Dimethylamino)propoxy]-2-fluoro-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118502818
3-Methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118503042
N-(3-fluorophenyl)-4-(3-pyridin-3-ylphenoxy)piperidine-1-carboxamide
CID 24733734

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?
The IUPAC name of 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one (CID 146530594) is 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one.
What is the SMILES notation for 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?
The canonical SMILES for 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one is Cn1c(N)c(-c2cc(-c3ccc(OCCCN4CCC(F)CC4)nc3)c(F)cc2N)n(C2CCOCC2)c1=O.
What is the InChIKey of 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?
The InChIKey is HSPHRCWXEDQTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-34-27(32)26(36(28(34)37)20-7-13-38-14-8-20)22-15-21(23(30)16-24(22)31)18-3-4-25(33-17-18)39-12-2-9-35-10-5-19(29)6-11-35/h3-4,15-17,19-20H,2,5-14,31-32H2,1H3.
What are the key properties of 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one?
5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one has a molecular weight of 542.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one is sourced from PubChem (CID 146530594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).