3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C23H27FN8O — CID 58268911

IUPAC3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCCCN(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN8O/c1-15(16-6-8-17(24)9-7-16)27-19-14-18(28-23(29-19)33-13-5-11-31(2)3)20-21(25)30-32-12-4-10-26-22(20)32/h4,6-10,12,14-15H,5,11,13H2,1-3H3,(H2,25,30)(H,27,28,29)/t15-/m0/s1
InChIKeySDCHXQKQBOCZHW-HNNXBMFYSA-N
MW450.52 g/mol
LogP3.41
Rot. Bonds9

About 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268911) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268911
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCCCN(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN8O/c1-15(16-6-8-17(24)9-7-16)27-19-14-18(28-23(29-19)33-13-5-11-31(2)3)20-21(25)30-32-12-4-10-26-22(20)32/h4,6-10,12,14-15H,5,11,13H2,1-3H3,(H2,25,30)(H,27,28,29)/t15-/m0/s1
InChIKeySDCHXQKQBOCZHW-HNNXBMFYSA-N
XLogP3.41
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268911) is 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCCCN(C)C)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is SDCHXQKQBOCZHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-15(16-6-8-17(24)9-7-16)27-19-14-18(28-23(29-19)33-13-5-11-31(2)3)20-21(25)30-32-12-4-10-26-22(20)32/h4,6-10,12,14-15H,5,11,13H2,1-3H3,(H2,25,30)(H,27,28,29)/t15-/m0/s1.
What are the key properties of 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 450.52 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).