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

C24H26FN7O — CID 58269040

IUPAC3-[2-(cyclopentylmethoxy)-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(OCC2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H26FN7O/c1-15(17-7-9-18(25)10-8-17)28-20-13-19(21-22(26)31-32-12-4-11-27-23(21)32)29-24(30-20)33-14-16-5-2-3-6-16/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H2,26,31)(H,28,29,30)/t15-/m0/s1
InChIKeyCIEJCPLGRBWJJW-HNNXBMFYSA-N
MW447.52 g/mol
LogP4.65
Rot. Bonds7

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

3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269040) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269040
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name3-[2-(cyclopentylmethoxy)-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(OCC2CCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H26FN7O/c1-15(17-7-9-18(25)10-8-17)28-20-13-19(21-22(26)31-32-12-4-11-27-23(21)32)29-24(30-20)33-14-16-5-2-3-6-16/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H2,26,31)(H,28,29,30)/t15-/m0/s1
InChIKeyCIEJCPLGRBWJJW-HNNXBMFYSA-N
XLogP4.65
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58269040) is 3-[2-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[2-(cyclopentylmethoxy)-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(OCC2CCCC2)n1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is CIEJCPLGRBWJJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-15(17-7-9-18(25)10-8-17)28-20-13-19(21-22(26)31-32-12-4-11-27-23(21)32)29-24(30-20)33-14-16-5-2-3-6-16/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H2,26,31)(H,28,29,30)/t15-/m0/s1.
What are the key properties of 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 447.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).