1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid

C35H42FN9O4 — CID 137280253

IUPAC1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1cc(Nc2nc3c(ncn3CCCCCN3CCN(c4nc5c(cc4F)C(O)C(C(=O)O)=CN5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C35H42FN9O4/c1-3-22-17-23(8-7-21(22)2)38-35-40-32-28(33(47)41-35)37-20-44(32)12-6-4-5-11-42-13-15-43(16-14-42)31-27(36)18-25-29(46)26(34(48)49)19-45(24-9-10-24)30(25)39-31/h7-8,17-20,24,29,46H,3-6,9-16H2,1-2H3,(H,48,49)(H2,38,40,41,47)
InChIKeyIAFIUIZLQGTMCU-UHFFFAOYSA-N
MW671.78 g/mol
LogP4.24
Rot. Bonds12

About 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid

1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid (PubChem CID 137280253) has the molecular formula C35H42FN9O4 and a molecular weight of 671.78 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid
PubChem CID137280253
Molecular FormulaC35H42FN9O4
Molecular Weight671.78 g/mol
Exact Mass671.33
IUPAC Name1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid
SMILESCCc1cc(Nc2nc3c(ncn3CCCCCN3CCN(c4nc5c(cc4F)C(O)C(C(=O)O)=CN5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C35H42FN9O4/c1-3-22-17-23(8-7-21(22)2)38-35-40-32-28(33(47)41-35)37-20-44(32)12-6-4-5-11-42-13-15-43(16-14-42)31-27(36)18-25-29(46)26(34(48)49)19-45(24-9-10-24)30(25)39-31/h7-8,17-20,24,29,46H,3-6,9-16H2,1-2H3,(H,48,49)(H2,38,40,41,47)
InChIKeyIAFIUIZLQGTMCU-UHFFFAOYSA-N
XLogP4.24
TPSA155.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.78
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid (CID 137280253) is 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid is CCc1cc(Nc2nc3c(ncn3CCCCCN3CCN(c4nc5c(cc4F)C(O)C(C(=O)O)=CN5C4CC4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is IAFIUIZLQGTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN9O4/c1-3-22-17-23(8-7-21(22)2)38-35-40-32-28(33(47)41-35)37-20-44(32)12-6-4-5-11-42-13-15-43(16-14-42)31-27(36)18-25-29(46)26(34(48)49)19-45(24-9-10-24)30(25)39-31/h7-8,17-20,24,29,46H,3-6,9-16H2,1-2H3,(H,48,49)(H2,38,40,41,47).
What are the key properties of 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid?
1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 671.78 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 137280253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).