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

C23H23F2N7O2 — CID 58269037

IUPAC3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCO2)n1)c1ccc(F)cc1F
InChIInChI=1S/C23H23F2N7O2/c1-13(16-6-5-14(24)10-17(16)25)28-19-11-18(20-21(26)31-32-8-3-7-27-22(20)32)29-23(30-19)34-12-15-4-2-9-33-15/h3,5-8,10-11,13,15H,2,4,9,12H2,1H3,(H2,26,31)(H,28,29,30)/t13-,15?/m0/s1
InChIKeyYFXALRVVPAOZNB-CFMCSPIPSA-N
MW467.48 g/mol
LogP3.78
Rot. Bonds7

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

3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269037) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269037
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCO2)n1)c1ccc(F)cc1F
InChIInChI=1S/C23H23F2N7O2/c1-13(16-6-5-14(24)10-17(16)25)28-19-11-18(20-21(26)31-32-8-3-7-27-22(20)32)29-23(30-19)34-12-15-4-2-9-33-15/h3,5-8,10-11,13,15H,2,4,9,12H2,1H3,(H2,26,31)(H,28,29,30)/t13-,15?/m0/s1
InChIKeyYFXALRVVPAOZNB-CFMCSPIPSA-N
XLogP3.78
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.78
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-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58269037) is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C[C@H](Nc1cc(-c2c(N)nn3cccnc23)nc(OCC2CCCO2)n1)c1ccc(F)cc1F.
What is the InChIKey of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is YFXALRVVPAOZNB-CFMCSPIPSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-13(16-6-5-14(24)10-17(16)25)28-19-11-18(20-21(26)31-32-8-3-7-27-22(20)32)29-23(30-19)34-12-15-4-2-9-33-15/h3,5-8,10-11,13,15H,2,4,9,12H2,1H3,(H2,26,31)(H,28,29,30)/t13-,15?/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 467.48 g/mol, XLogP of 3.78, 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-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).