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

C24H26FN7O2 — CID 58268918

IUPAC3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC=COCCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C24H26FN7O2/c1-3-33-13-4-5-14-34-24-29-19(21-22(26)31-32-12-6-11-27-23(21)32)15-20(30-24)28-16(2)17-7-9-18(25)10-8-17/h3,6-12,15-16H,1,4-5,13-14H2,2H3,(H2,26,31)(H,28,29,30)/t16-/m0/s1
InChIKeyRCWZVKMGAOJQTB-INIZCTEOSA-N
MW463.52 g/mol
LogP4.40
Rot. Bonds11

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

3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268918) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268918
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC=COCCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C24H26FN7O2/c1-3-33-13-4-5-14-34-24-29-19(21-22(26)31-32-12-6-11-27-23(21)32)15-20(30-24)28-16(2)17-7-9-18(25)10-8-17/h3,6-12,15-16H,1,4-5,13-14H2,2H3,(H2,26,31)(H,28,29,30)/t16-/m0/s1
InChIKeyRCWZVKMGAOJQTB-INIZCTEOSA-N
XLogP4.40
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269000
3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268911
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268929
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269001
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 58268998
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-N-(2-methoxyethyl)-2-N-methylpyrimidine-2,4-diamine
CID 58268951
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58268942
3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268974
2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158779463
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158131364
4-N-[1-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 80802316
2-(cyclopentylmethoxy)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58269046

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268918) is 3-[2-(4-ethenoxybutoxy)-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-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C=COCCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is RCWZVKMGAOJQTB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-3-33-13-4-5-14-34-24-29-19(21-22(26)31-32-12-6-11-27-23(21)32)15-20(30-24)28-16(2)17-7-9-18(25)10-8-17/h3,6-12,15-16H,1,4-5,13-14H2,2H3,(H2,26,31)(H,28,29,30)/t16-/m0/s1.
What are the key properties of 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 463.52 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).