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

C21H19FN8O — CID 58405673

IUPAC(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1
InChIInChI=1S/C21H19FN8O/c1-3-16-20(31)28(2)17-12-24-21(27-19(17)30(16)15-10-25-26-11-15)29-9-8-23-18(29)13-4-6-14(22)7-5-13/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyDDHRKINLNCDPNG-MRXNPFEDSA-N
MW418.44 g/mol
LogP3.08
Rot. Bonds4

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

(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one (PubChem CID 58405673) has the molecular formula C21H19FN8O and a molecular weight of 418.44 g/mol. Its IUPAC name is (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one
PubChem CID58405673
Molecular FormulaC21H19FN8O
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1
InChIInChI=1S/C21H19FN8O/c1-3-16-20(31)28(2)17-12-24-21(27-19(17)30(16)15-10-25-26-11-15)29-9-8-23-18(29)13-4-6-14(22)7-5-13/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyDDHRKINLNCDPNG-MRXNPFEDSA-N
XLogP3.08
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one (CID 58405673) is (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1.
What is the InChIKey of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one?
The InChIKey is DDHRKINLNCDPNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN8O/c1-3-16-20(31)28(2)17-12-24-21(27-19(17)30(16)15-10-25-26-11-15)29-9-8-23-18(29)13-4-6-14(22)7-5-13/h4-12,16H,3H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one?
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one has a molecular weight of 418.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one is sourced from PubChem (CID 58405673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).