3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine

C23H25F2N7O — CID 118295472

IUPAC3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cc(Nc2cc(N3CCOCC3)n3nc(C)c([C@@H](C)c4ccc(F)cc4F)c3n2)n[nH]1
InChIInChI=1S/C23H25F2N7O/c1-13-10-20(29-28-13)26-19-12-21(31-6-8-33-9-7-31)32-23(27-19)22(15(3)30-32)14(2)17-5-4-16(24)11-18(17)25/h4-5,10-12,14H,6-9H2,1-3H3,(H2,26,27,28,29)/t14-/m0/s1
InChIKeyZPGRJALSJFHMAK-AWEZNQCLSA-N
MW453.50 g/mol
LogP4.08
Rot. Bonds5

About 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine

3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118295472) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID118295472
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cc(Nc2cc(N3CCOCC3)n3nc(C)c([C@@H](C)c4ccc(F)cc4F)c3n2)n[nH]1
InChIInChI=1S/C23H25F2N7O/c1-13-10-20(29-28-13)26-19-12-21(31-6-8-33-9-7-31)32-23(27-19)22(15(3)30-32)14(2)17-5-4-16(24)11-18(17)25/h4-5,10-12,14H,6-9H2,1-3H3,(H2,26,27,28,29)/t14-/m0/s1
InChIKeyZPGRJALSJFHMAK-AWEZNQCLSA-N
XLogP4.08
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine (CID 118295472) is 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine is Cc1cc(Nc2cc(N3CCOCC3)n3nc(C)c([C@@H](C)c4ccc(F)cc4F)c3n2)n[nH]1.
What is the InChIKey of 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is ZPGRJALSJFHMAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-13-10-20(29-28-13)26-19-12-21(31-6-8-33-9-7-31)32-23(27-19)22(15(3)30-32)14(2)17-5-4-16(24)11-18(17)25/h4-5,10-12,14H,6-9H2,1-3H3,(H2,26,27,28,29)/t14-/m0/s1.
What are the key properties of 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine?
3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 453.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118295472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).