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

C26H30F2N3O10P — CID 177089372

IUPAC[[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1cc2nccc(Nc3cc(F)c(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c3)c2cn1
InChIInChI=1S/C26H30F2N3O10P/c1-15(2)40-25(32)36-13-38-42(34,39-14-37-26(33)41-16(3)4)12-19-20(27)8-17(9-21(19)28)31-22-6-7-29-23-10-24(35-5)30-11-18(22)23/h6-11,15-16H,12-14H2,1-5H3,(H,29,31)
InChIKeyVDGLRFAXBNWTBM-UHFFFAOYSA-N
MW613.51 g/mol
LogP6.42
Rot. Bonds13

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

[[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 177089372) has the molecular formula C26H30F2N3O10P and a molecular weight of 613.51 g/mol. Its IUPAC name is [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID177089372
Molecular FormulaC26H30F2N3O10P
Molecular Weight613.51 g/mol
Exact Mass613.16
IUPAC Name[[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1cc2nccc(Nc3cc(F)c(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c3)c2cn1
InChIInChI=1S/C26H30F2N3O10P/c1-15(2)40-25(32)36-13-38-42(34,39-14-37-26(33)41-16(3)4)12-19-20(27)8-17(9-21(19)28)31-22-6-7-29-23-10-24(35-5)30-11-18(22)23/h6-11,15-16H,12-14H2,1-5H3,(H,29,31)
InChIKeyVDGLRFAXBNWTBM-UHFFFAOYSA-N
XLogP6.42
TPSA153.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 56.42
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'}

Analyze [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

[[3-fluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 177089358
[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methylphosphonic acid
CID 177089317
[3,5-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methylphosphonic acid
CID 177089359
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
4-bromo-7-methoxy-1,6-naphthyridine
CID 133060067
4-bromo-3-fluoro-N-(6-methoxy-3-pyridinyl)benzamide
CID 47421902
4-fluoro-N-[1-[(2-methoxy-4-pyridinyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55540257
methyl 4-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
N-propan-2-yl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 164852738
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492

Frequently Asked Questions

What is the IUPAC name of [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[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) is [[2,6-difluoro-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 [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is COc1cc2nccc(Nc3cc(F)c(CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c(F)c3)c2cn1.
What is the InChIKey of [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is VDGLRFAXBNWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N3O10P/c1-15(2)40-25(32)36-13-38-42(34,39-14-37-26(33)41-16(3)4)12-19-20(27)8-17(9-21(19)28)31-22-6-7-29-23-10-24(35-5)30-11-18(22)23/h6-11,15-16H,12-14H2,1-5H3,(H,29,31).
What are the key properties of [[2,6-difluoro-4-[(7-methoxy-1,6-naphthyridin-4-yl)amino]phenyl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[2,6-difluoro-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 613.51 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-difluoro-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 177089372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).