3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid

C29H21ClF2N4O4 — CID 164514041

IUPAC3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cnc(Nc3cc(F)cc(F)c3)cc2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C29H21ClF2N4O4/c1-16-34-25-15-33-27(35-22-12-20(31)11-21(32)13-22)14-24(25)28(37)36(16)7-8-40-26-6-5-19(30)10-23(26)17-3-2-4-18(9-17)29(38)39/h2-6,9-15H,7-8H2,1H3,(H,33,35)(H,38,39)
InChIKeyVLNXESRVXHADRP-UHFFFAOYSA-N
MW562.96 g/mol
LogP6.22
Rot. Bonds8

About 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164514041) has the molecular formula C29H21ClF2N4O4 and a molecular weight of 562.96 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
PubChem CID164514041
Molecular FormulaC29H21ClF2N4O4
Molecular Weight562.96 g/mol
Exact Mass562.12
IUPAC Name3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCc1nc2cnc(Nc3cc(F)cc(F)c3)cc2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C29H21ClF2N4O4/c1-16-34-25-15-33-27(35-22-12-20(31)11-21(32)13-22)14-24(25)28(37)36(16)7-8-40-26-6-5-19(30)10-23(26)17-3-2-4-18(9-17)29(38)39/h2-6,9-15H,7-8H2,1H3,(H,33,35)(H,38,39)
InChIKeyVLNXESRVXHADRP-UHFFFAOYSA-N
XLogP6.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid (CID 164514041) is 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid is Cc1nc2cnc(Nc3cc(F)cc(F)c3)cc2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is VLNXESRVXHADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N4O4/c1-16-34-25-15-33-27(35-22-12-20(31)11-21(32)13-22)14-24(25)28(37)36(16)7-8-40-26-6-5-19(30)10-23(26)17-3-2-4-18(9-17)29(38)39/h2-6,9-15H,7-8H2,1H3,(H,33,35)(H,38,39).
What are the key properties of 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 562.96 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[6-(3,5-difluoroanilino)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).