1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone

C27H35FN6O — CID 170555844

IUPAC1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCN(C(=O)CN(C)C)CC3)ccc2n1
InChIInChI=1S/C27H35FN6O/c1-17-12-20(29)14-22(27(17)28)19(3)31-25-13-18(2)30-24-7-6-21(15-23(24)25)33-8-10-34(11-9-33)26(35)16-32(4)5/h6-7,12-15,19H,8-11,16,29H2,1-5H3,(H,30,31)/t19-/m1/s1
InChIKeyKFIMDRTTYZUCGC-LJQANCHMSA-N
MW478.62 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 170555844) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID170555844
Molecular FormulaC27H35FN6O
Molecular Weight478.62 g/mol
Exact Mass478.29
IUPAC Name1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCN(C(=O)CN(C)C)CC3)ccc2n1
InChIInChI=1S/C27H35FN6O/c1-17-12-20(29)14-22(27(17)28)19(3)31-25-13-18(2)30-24-7-6-21(15-23(24)25)33-8-10-34(11-9-33)26(35)16-32(4)5/h6-7,12-15,19H,8-11,16,29H2,1-5H3,(H,30,31)/t19-/m1/s1
InChIKeyKFIMDRTTYZUCGC-LJQANCHMSA-N
XLogP3.96
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine
CID 175500213
N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 170555816
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 174335664
5-fluoro-2-methyl-3-[1-[(2-methyl-6-morpholin-4-ylquinolin-4-yl)amino]ethyl]benzonitrile
CID 175500321
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
1-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 59568051
N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
CID 175500214
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
2-methyl-N-propyl-6-pyrrolidin-1-ylquinolin-4-amine
CID 63180985
propan-2-yl 4-[(6-fluoro-2-methylquinolin-4-yl)amino]piperidine-1-carboxylate
CID 133388898

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 170555844) is 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone is Cc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCN(C(=O)CN(C)C)CC3)ccc2n1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is KFIMDRTTYZUCGC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-17-12-20(29)14-22(27(17)28)19(3)31-25-13-18(2)30-24-7-6-21(15-23(24)25)33-8-10-34(11-9-33)26(35)16-32(4)5/h6-7,12-15,19H,8-11,16,29H2,1-5H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 478.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 170555844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).