4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid

C42H31F2N7O6 — CID 87103415

IUPAC4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid
SMILESCc1cccc(-c2nc3ccccn3c2-c2ccnc(NCCCCNC(=O)c3cc(C(=O)O)ccc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)n2)n1
InChIInChI=1S/C42H31F2N7O6/c1-22-7-6-8-30(48-22)38-39(51-16-5-2-9-36(51)50-38)31-12-15-47-42(49-31)46-14-4-3-13-45-40(54)25-17-23(41(55)56)10-11-24(25)37-26-18-28(43)32(52)20-34(26)57-35-21-33(53)29(44)19-27(35)37/h2,5-12,15-21,52H,3-4,13-14H2,1H3,(H,45,54)(H,55,56)(H,46,47,49)
InChIKeySTEZTBCMAUHUSW-UHFFFAOYSA-N
MW767.75 g/mol
LogP7.34
Rot. Bonds11

About 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid

4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid (PubChem CID 87103415) has the molecular formula C42H31F2N7O6 and a molecular weight of 767.75 g/mol. Its IUPAC name is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid
PubChem CID87103415
Molecular FormulaC42H31F2N7O6
Molecular Weight767.75 g/mol
Exact Mass767.23
IUPAC Name4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid
SMILESCc1cccc(-c2nc3ccccn3c2-c2ccnc(NCCCCNC(=O)c3cc(C(=O)O)ccc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)n2)n1
InChIInChI=1S/C42H31F2N7O6/c1-22-7-6-8-30(48-22)38-39(51-16-5-2-9-36(51)50-38)31-12-15-47-42(49-31)46-14-4-3-13-45-40(54)25-17-23(41(55)56)10-11-24(25)37-26-18-28(43)32(52)20-34(26)57-35-21-33(53)29(44)19-27(35)37/h2,5-12,15-21,52H,3-4,13-14H2,1H3,(H,45,54)(H,55,56)(H,46,47,49)
InChIKeySTEZTBCMAUHUSW-UHFFFAOYSA-N
XLogP7.34
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.75
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid?
The IUPAC name of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid (CID 87103415) is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid?
The canonical SMILES for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid is Cc1cccc(-c2nc3ccccn3c2-c2ccnc(NCCCCNC(=O)c3cc(C(=O)O)ccc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)n2)n1.
What is the InChIKey of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid?
The InChIKey is STEZTBCMAUHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F2N7O6/c1-22-7-6-8-30(48-22)38-39(51-16-5-2-9-36(51)50-38)31-12-15-47-42(49-31)46-14-4-3-13-45-40(54)25-17-23(41(55)56)10-11-24(25)37-26-18-28(43)32(52)20-34(26)57-35-21-33(53)29(44)19-27(35)37/h2,5-12,15-21,52H,3-4,13-14H2,1H3,(H,45,54)(H,55,56)(H,46,47,49).
What are the key properties of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid?
4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid has a molecular weight of 767.75 g/mol, XLogP of 7.34, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-[4-[[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]butylcarbamoyl]benzoic acid is sourced from PubChem (CID 87103415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).