(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one

C22H20F2N8O — CID 53261848

IUPAC(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1
InChIInChI=1S/C22H20F2N8O/c1-4-17-22(33)31(3)18-10-25-20(28-21(18)32(17)13-8-27-30(2)11-13)15-9-26-29-19(15)14-6-5-12(23)7-16(14)24/h5-11,17H,4H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyWFYIXLNYITUPPQ-QGZVFWFLSA-N
MW450.45 g/mol
LogP3.44
Rot. Bonds4

About (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one

(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one (PubChem CID 53261848) has the molecular formula C22H20F2N8O and a molecular weight of 450.45 g/mol. Its IUPAC name is (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
PubChem CID53261848
Molecular FormulaC22H20F2N8O
Molecular Weight450.45 g/mol
Exact Mass450.17
IUPAC Name(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1
InChIInChI=1S/C22H20F2N8O/c1-4-17-22(33)31(3)18-10-25-20(28-21(18)32(17)13-8-27-30(2)11-13)15-9-26-29-19(15)14-6-5-12(23)7-16(14)24/h5-11,17H,4H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyWFYIXLNYITUPPQ-QGZVFWFLSA-N
XLogP3.44
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one (CID 53261848) is (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1.
What is the InChIKey of (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one?
The InChIKey is WFYIXLNYITUPPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F2N8O/c1-4-17-22(33)31(3)18-10-25-20(28-21(18)32(17)13-8-27-30(2)11-13)15-9-26-29-19(15)14-6-5-12(23)7-16(14)24/h5-11,17H,4H2,1-3H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one?
(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one has a molecular weight of 450.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one is sourced from PubChem (CID 53261848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).