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

C22H24F2N8O — CID 58268951

IUPAC6-(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
SMILESCOCCN(C)c1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H24F2N8O/c1-13(15-6-5-14(23)11-16(15)24)27-18-12-17(28-22(29-18)31(2)9-10-33-3)19-20(25)30-32-8-4-7-26-21(19)32/h4-8,11-13H,9-10H2,1-3H3,(H2,25,30)(H,27,28,29)/t13-/m0/s1
InChIKeyUBXWHIRPEFXGFX-ZDUSSCGKSA-N
MW454.49 g/mol
LogP3.30
Rot. Bonds8

About 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

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 (PubChem CID 58268951) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID58268951
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name6-(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
SMILESCOCCN(C)c1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H24F2N8O/c1-13(15-6-5-14(23)11-16(15)24)27-18-12-17(28-22(29-18)31(2)9-10-33-3)19-20(25)30-32-8-4-7-26-21(19)32/h4-8,11-13H,9-10H2,1-3H3,(H2,25,30)(H,27,28,29)/t13-/m0/s1
InChIKeyUBXWHIRPEFXGFX-ZDUSSCGKSA-N
XLogP3.30
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C)c1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 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?
The InChIKey is UBXWHIRPEFXGFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-13(15-6-5-14(23)11-16(15)24)27-18-12-17(28-22(29-18)31(2)9-10-33-3)19-20(25)30-32-8-4-7-26-21(19)32/h4-8,11-13H,9-10H2,1-3H3,(H2,25,30)(H,27,28,29)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58268951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).