1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone

C29H25ClF2N6O3 — CID 123194075

IUPAC1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)C(F)C1
InChIInChI=1S/C29H25ClF2N6O3/c1-16-36-25-13-35-24-12-22(31)19(18-5-4-17(10-21(18)30)41-29-33-7-3-8-34-29)11-20(24)28(25)38(16)26-6-9-37(14-23(26)32)27(39)15-40-2/h3-5,7-8,10-13,23,26H,6,9,14-15H2,1-2H3
InChIKeyBQYYPCSULGHPTA-UHFFFAOYSA-N
MW579.01 g/mol
LogP5.69
Rot. Bonds6

About 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone

1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone (PubChem CID 123194075) has the molecular formula C29H25ClF2N6O3 and a molecular weight of 579.01 g/mol. Its IUPAC name is 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone
PubChem CID123194075
Molecular FormulaC29H25ClF2N6O3
Molecular Weight579.01 g/mol
Exact Mass578.16
IUPAC Name1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)C(F)C1
InChIInChI=1S/C29H25ClF2N6O3/c1-16-36-25-13-35-24-12-22(31)19(18-5-4-17(10-21(18)30)41-29-33-7-3-8-34-29)11-20(24)28(25)38(16)26-6-9-37(14-23(26)32)27(39)15-40-2/h3-5,7-8,10-13,23,26H,6,9,14-15H2,1-2H3
InChIKeyBQYYPCSULGHPTA-UHFFFAOYSA-N
XLogP5.69
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

8-[2-chloro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-3H-imidazo[4,5-c]quinoline;2-hydroxy-1-piperazin-1-ylethanone
CID 144790472
2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile
CID 166633655
3-methoxy-1-[(3R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95108265
7-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92610698
[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
CID 155323728
2-(3-chloro-4-fluorophenoxy)pyrimidine
CID 5045020
8-(2-chloro-4-pyridin-2-yloxyphenyl)-7-fluoro-3H-imidazo[4,5-c]quinoline
CID 144790425
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
1-[(3S,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825888
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
2-methoxy-1-[(3R)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95822522
2-methoxy-1-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95822523

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone (CID 123194075) is 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)C(F)C1.
What is the InChIKey of 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone?
The InChIKey is BQYYPCSULGHPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O3/c1-16-36-25-13-35-24-12-22(31)19(18-5-4-17(10-21(18)30)41-29-33-7-3-8-34-29)11-20(24)28(25)38(16)26-6-9-37(14-23(26)32)27(39)15-40-2/h3-5,7-8,10-13,23,26H,6,9,14-15H2,1-2H3.
What are the key properties of 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone?
1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone has a molecular weight of 579.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 123194075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).