7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine

C21H23FN6O — CID 46871296

IUPAC7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
SMILESCOCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12
InChIInChI=1S/C21H23FN6O/c1-13-17(22)5-4-15-12-16(21(27-20(13)15)24-10-11-29-3)14(2)26-19-6-8-23-18-7-9-25-28(18)19/h4-9,12,14,26H,10-11H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyLGPZSRGMMZMULC-AWEZNQCLSA-N
MW394.45 g/mol
LogP3.96
Rot. Bonds7

About 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine

7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine (PubChem CID 46871296) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
PubChem CID46871296
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
SMILESCOCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12
InChIInChI=1S/C21H23FN6O/c1-13-17(22)5-4-15-12-16(21(27-20(13)15)24-10-11-29-3)14(2)26-19-6-8-23-18-7-9-25-28(18)19/h4-9,12,14,26H,10-11H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyLGPZSRGMMZMULC-AWEZNQCLSA-N
XLogP3.96
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The IUPAC name of 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine (CID 46871296) is 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine.
What is the SMILES notation for 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The canonical SMILES for 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine is COCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12.
What is the InChIKey of 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The InChIKey is LGPZSRGMMZMULC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13-17(22)5-4-15-12-16(21(27-20(13)15)24-10-11-29-3)14(2)26-19-6-8-23-18-7-9-25-28(18)19/h4-9,12,14,26H,10-11H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine has a molecular weight of 394.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(2-methoxyethyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine is sourced from PubChem (CID 46871296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).