5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C33H22F2N4O7 — CID 25007278

IUPAC5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccnc(OCc2ccc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C33H22F2N4O7/c34-23-10-21-27(12-25(23)40)46-28-13-26(41)24(35)11-22(28)30(21)19-6-5-18(9-20(19)32(43)44)31(42)38-14-16-1-3-17(4-2-16)15-45-33-37-8-7-29(36)39-33/h1-13,40H,14-15H2,(H,38,42)(H,43,44)(H2,36,37,39)
InChIKeyQQNOGYUANLVCDP-UHFFFAOYSA-N
MW624.56 g/mol
LogP5.13
Rot. Bonds8

About 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 25007278) has the molecular formula C33H22F2N4O7 and a molecular weight of 624.56 g/mol. Its IUPAC name is 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID25007278
Molecular FormulaC33H22F2N4O7
Molecular Weight624.56 g/mol
Exact Mass624.15
IUPAC Name5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccnc(OCc2ccc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)cc2)n1
InChIInChI=1S/C33H22F2N4O7/c34-23-10-21-27(12-25(23)40)46-28-13-26(41)24(35)11-22(28)30(21)19-6-5-18(9-20(19)32(43)44)31(42)38-14-16-1-3-17(4-2-16)15-45-33-37-8-7-29(36)39-33/h1-13,40H,14-15H2,(H,38,42)(H,43,44)(H2,36,37,39)
InChIKeyQQNOGYUANLVCDP-UHFFFAOYSA-N
XLogP5.13
TPSA177.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 25007278) is 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ccnc(OCc2ccc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)cc2)n1.
What is the InChIKey of 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is QQNOGYUANLVCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N4O7/c34-23-10-21-27(12-25(23)40)46-28-13-26(41)24(35)11-22(28)30(21)19-6-5-18(9-20(19)32(43)44)31(42)38-14-16-1-3-17(4-2-16)15-45-33-37-8-7-29(36)39-33/h1-13,40H,14-15H2,(H,38,42)(H,43,44)(H2,36,37,39).
What are the key properties of 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 624.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 25007278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).