1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine

C28H33FN6O — CID 140836900

IUPAC1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine
SMILESCOCCNc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H33FN6O/c1-18-12-20(14-21(29)13-18)24-16-32-26-5-4-19(25-17-34(2)33-28(25)31-8-11-36-3)15-23(26)27(24)35-9-6-22(30)7-10-35/h4-5,12-17,22H,6-11,30H2,1-3H3,(H,31,33)
InChIKeyVUYLLVCHAXEHRS-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.74
Rot. Bonds7

About 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine

1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine (PubChem CID 140836900) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine
PubChem CID140836900
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine
SMILESCOCCNc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H33FN6O/c1-18-12-20(14-21(29)13-18)24-16-32-26-5-4-19(25-17-34(2)33-28(25)31-8-11-36-3)15-23(26)27(24)35-9-6-22(30)7-10-35/h4-5,12-17,22H,6-11,30H2,1-3H3,(H,31,33)
InChIKeyVUYLLVCHAXEHRS-UHFFFAOYSA-N
XLogP4.74
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
CID 155295544
1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea
CID 140837120
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
1-[3-(3-fluoro-5-methylphenyl)-5-(3-methoxy-4-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057706
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
CID 146676574
N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
CID 140837106
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine?
The IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine (CID 140836900) is 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine is COCCNc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine?
The InChIKey is VUYLLVCHAXEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-18-12-20(14-21(29)13-18)24-16-32-26-5-4-19(25-17-34(2)33-28(25)31-8-11-36-3)15-23(26)27(24)35-9-6-22(30)7-10-35/h4-5,12-17,22H,6-11,30H2,1-3H3,(H,31,33).
What are the key properties of 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine?
1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine has a molecular weight of 488.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-5-methylphenyl)-6-[3-(2-methoxyethylamino)-1-methylpyrazol-4-yl]quinolin-4-yl]piperidin-4-amine is sourced from PubChem (CID 140836900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).