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

C24H27FN8O — CID 58268953

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCCC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CCOCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN8O/c1-2-4-18(16-5-7-17(25)8-6-16)28-20-15-19(29-24(30-20)32-11-13-34-14-12-32)21-22(26)31-33-10-3-9-27-23(21)33/h3,5-10,15,18H,2,4,11-14H2,1H3,(H2,26,31)(H,28,29,30)/t18-/m0/s1
InChIKeyVBLPFWPIPVZVHP-SFHVURJKSA-N
MW462.53 g/mol
LogP3.70
Rot. Bonds7

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

3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268953) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268953
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCCC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CCOCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN8O/c1-2-4-18(16-5-7-17(25)8-6-16)28-20-15-19(29-24(30-20)32-11-13-34-14-12-32)21-22(26)31-33-10-3-9-27-23(21)33/h3,5-10,15,18H,2,4,11-14H2,1H3,(H2,26,31)(H,28,29,30)/t18-/m0/s1
InChIKeyVBLPFWPIPVZVHP-SFHVURJKSA-N
XLogP3.70
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268953) is 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CCC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(N2CCOCC2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is VBLPFWPIPVZVHP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-2-4-18(16-5-7-17(25)8-6-16)28-20-15-19(29-24(30-20)32-11-13-34-14-12-32)21-22(26)31-33-10-3-9-27-23(21)33/h3,5-10,15,18H,2,4,11-14H2,1H3,(H2,26,31)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 462.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).