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

C22H25FN6O — CID 46871297

IUPAC7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12
InChIInChI=1S/C22H25FN6O/c1-14-18(23)6-5-16-13-17(22(28-21(14)16)25-9-4-12-30-3)15(2)27-20-7-10-24-19-8-11-26-29(19)20/h5-8,10-11,13,15,27H,4,9,12H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyIRCRYXZWYAEYLO-HNNXBMFYSA-N
MW408.48 g/mol
LogP4.35
Rot. Bonds8

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

7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine (PubChem CID 46871297) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
PubChem CID46871297
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12
InChIInChI=1S/C22H25FN6O/c1-14-18(23)6-5-16-13-17(22(28-21(14)16)25-9-4-12-30-3)15(2)27-20-7-10-24-19-8-11-26-29(19)20/h5-8,10-11,13,15,27H,4,9,12H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyIRCRYXZWYAEYLO-HNNXBMFYSA-N
XLogP4.35
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The IUPAC name of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine (CID 46871297) is 7-fluoro-N-(3-methoxypropyl)-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-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The canonical SMILES for 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine is COCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ccnc2ccnn12.
What is the InChIKey of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
The InChIKey is IRCRYXZWYAEYLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14-18(23)6-5-16-13-17(22(28-21(14)16)25-9-4-12-30-3)15(2)27-20-7-10-24-19-8-11-26-29(19)20/h5-8,10-11,13,15,27H,4,9,12H2,1-3H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine?
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine has a molecular weight of 408.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine is sourced from PubChem (CID 46871297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).