8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one

C22H17F2N5O2 — CID 3235426

IUPAC8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)c1
InChIInChI=1S/C22H17F2N5O2/c1-31-17-4-2-3-15(10-17)26-22-25-11-18-20(28-22)29(16-5-6-16)21(30)19(27-18)12-7-13(23)9-14(24)8-12/h2-4,7-11,16H,5-6H2,1H3,(H,25,26,28)
InChIKeyDDPRPTZODSTNNV-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.22
Rot. Bonds5

About 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one

8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one (PubChem CID 3235426) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one.

Molecular Properties

Compound Name8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one
PubChem CID3235426
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)c1
InChIInChI=1S/C22H17F2N5O2/c1-31-17-4-2-3-15(10-17)26-22-25-11-18-20(28-22)29(16-5-6-16)21(30)19(27-18)12-7-13(23)9-14(24)8-12/h2-4,7-11,16H,5-6H2,1H3,(H,25,26,28)
InChIKeyDDPRPTZODSTNNV-UHFFFAOYSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one?
The IUPAC name of 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one (CID 3235426) is 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one.
What is the SMILES notation for 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one?
The canonical SMILES for 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one is COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)c1.
What is the InChIKey of 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one?
The InChIKey is DDPRPTZODSTNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-31-17-4-2-3-15(10-17)26-22-25-11-18-20(28-22)29(16-5-6-16)21(30)19(27-18)12-7-13(23)9-14(24)8-12/h2-4,7-11,16H,5-6H2,1H3,(H,25,26,28).
What are the key properties of 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one?
8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one has a molecular weight of 421.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-(3,5-difluorophenyl)-2-(3-methoxyanilino)pteridin-7-one is sourced from PubChem (CID 3235426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).