[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C26H31FN3O10P — CID 177089358

IUPAC[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1cc2nccc(Nc3ccc(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)cc3F)c2cn1
InChIInChI=1S/C26H31FN3O10P/c1-16(2)39-25(31)35-14-37-41(33,38-15-36-26(32)40-17(3)4)13-18-6-7-22(20(27)10-18)30-21-8-9-28-23-11-24(34-5)29-12-19(21)23/h6-12,16-17H,13-15H2,1-5H3,(H,28,30)
InChIKeyPSZHLOGCORNWSO-UHFFFAOYSA-N
MW595.52 g/mol
LogP6.29
Rot. Bonds13

About [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 177089358) has the molecular formula C26H31FN3O10P and a molecular weight of 595.52 g/mol. Its IUPAC name is [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID177089358
Molecular FormulaC26H31FN3O10P
Molecular Weight595.52 g/mol
Exact Mass595.17
IUPAC Name[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1cc2nccc(Nc3ccc(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)cc3F)c2cn1
InChIInChI=1S/C26H31FN3O10P/c1-16(2)39-25(31)35-14-37-41(33,38-15-36-26(32)40-17(3)4)13-18-6-7-22(20(27)10-18)30-21-8-9-28-23-11-24(34-5)29-12-19(21)23/h6-12,16-17H,13-15H2,1-5H3,(H,28,30)
InChIKeyPSZHLOGCORNWSO-UHFFFAOYSA-N
XLogP6.29
TPSA153.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 177089372
[3,5-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methylphosphonic acid
CID 177089359
[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methylphosphonic acid
CID 177089317
1-[3-fluoro-4-[(6-methoxy-7-propanoylquinolin-4-yl)amino]phenyl]-3-(1H-pyrazol-4-yl)propan-2-one
CID 161413691
4-bromo-7-methoxy-1,6-naphthyridine
CID 133060067
[4-[[2-[2-fluoro-4-(2-hydroxyethyl)anilino]-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
CID 68567838
2-methoxyethyl 4-(4-chloro-2-fluoroanilino)-7-methoxyquinoline-6-sulfinate
CID 142641276
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
1-(2-fluoro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86987150
N-(4-bromo-2-fluorophenyl)-6-methoxypyridine-3-carboxamide
CID 134017875
2-bromo-5-(2-fluoro-4-methylanilino)-N-propoxypyridine-4-carboxamide
CID 143220419

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 177089358) is [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is COc1cc2nccc(Nc3ccc(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)cc3F)c2cn1.
What is the InChIKey of [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is PSZHLOGCORNWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN3O10P/c1-16(2)39-25(31)35-14-37-41(33,38-15-36-26(32)40-17(3)4)13-18-6-7-22(20(27)10-18)30-21-8-9-28-23-11-24(34-5)29-12-19(21)23/h6-12,16-17H,13-15H2,1-5H3,(H,28,30).
What are the key properties of [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 595.52 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 177089358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).