(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one

C22H22F2N6O2 — CID 58405576

IUPAC(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCOC1
InChIInChI=1S/C22H22F2N6O2/c1-3-16-21(31)28(2)17-11-26-22(27-20(17)30(16)13-7-10-32-12-13)29-9-8-25-19(29)14-5-4-6-15(23)18(14)24/h4-6,8-9,11,13,16H,3,7,10,12H2,1-2H3/t13?,16-/m1/s1
InChIKeyJEZWVRGJTSDKBQ-FQNRMIAFSA-N
MW440.45 g/mol
LogP2.96
Rot. Bonds4

About (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one

(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one (PubChem CID 58405576) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one
PubChem CID58405576
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCOC1
InChIInChI=1S/C22H22F2N6O2/c1-3-16-21(31)28(2)17-11-26-22(27-20(17)30(16)13-7-10-32-12-13)29-9-8-25-19(29)14-5-4-6-15(23)18(14)24/h4-6,8-9,11,13,16H,3,7,10,12H2,1-2H3/t13?,16-/m1/s1
InChIKeyJEZWVRGJTSDKBQ-FQNRMIAFSA-N
XLogP2.96
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one (CID 58405576) is (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCOC1.
What is the InChIKey of (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one?
The InChIKey is JEZWVRGJTSDKBQ-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-3-16-21(31)28(2)17-11-26-22(27-20(17)30(16)13-7-10-32-12-13)29-9-8-25-19(29)14-5-4-6-15(23)18(14)24/h4-6,8-9,11,13,16H,3,7,10,12H2,1-2H3/t13?,16-/m1/s1.
What are the key properties of (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one?
(7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one has a molecular weight of 440.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(oxolan-3-yl)-7H-pteridin-6-one is sourced from PubChem (CID 58405576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).