[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate

C27H27FN6O6 — CID 68568794

IUPAC[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate
SMILESCOCNC(=O)Oc1[nH]c2ccc(F)cc2c1Cc1cc2c(Cc3cnc(N)nc3N)cc(OC)c(OC)c2o1
InChIInChI=1S/C27H27FN6O6/c1-36-12-32-27(35)40-25-19(18-8-15(28)4-5-20(18)33-25)10-16-9-17-13(6-14-11-31-26(30)34-24(14)29)7-21(37-2)23(38-3)22(17)39-16/h4-5,7-9,11,33H,6,10,12H2,1-3H3,(H,32,35)(H4,29,30,31,34)
InChIKeyKCWMETGIDVZLNN-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.90
Rot. Bonds9

About [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate

[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate (PubChem CID 68568794) has the molecular formula C27H27FN6O6 and a molecular weight of 550.55 g/mol. Its IUPAC name is [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate.

Molecular Properties

Compound Name[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate
PubChem CID68568794
Molecular FormulaC27H27FN6O6
Molecular Weight550.55 g/mol
Exact Mass550.20
IUPAC Name[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate
SMILESCOCNC(=O)Oc1[nH]c2ccc(F)cc2c1Cc1cc2c(Cc3cnc(N)nc3N)cc(OC)c(OC)c2o1
InChIInChI=1S/C27H27FN6O6/c1-36-12-32-27(35)40-25-19(18-8-15(28)4-5-20(18)33-25)10-16-9-17-13(6-14-11-31-26(30)34-24(14)29)7-21(37-2)23(38-3)22(17)39-16/h4-5,7-9,11,33H,6,10,12H2,1-3H3,(H,32,35)(H4,29,30,31,34)
InChIKeyKCWMETGIDVZLNN-UHFFFAOYSA-N
XLogP3.90
TPSA172.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate?
The IUPAC name of [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate (CID 68568794) is [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate.
What is the SMILES notation for [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate?
The canonical SMILES for [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate is COCNC(=O)Oc1[nH]c2ccc(F)cc2c1Cc1cc2c(Cc3cnc(N)nc3N)cc(OC)c(OC)c2o1.
What is the InChIKey of [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate?
The InChIKey is KCWMETGIDVZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O6/c1-36-12-32-27(35)40-25-19(18-8-15(28)4-5-20(18)33-25)10-16-9-17-13(6-14-11-31-26(30)34-24(14)29)7-21(37-2)23(38-3)22(17)39-16/h4-5,7-9,11,33H,6,10,12H2,1-3H3,(H,32,35)(H4,29,30,31,34).
What are the key properties of [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate?
[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate has a molecular weight of 550.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate is sourced from PubChem (CID 68568794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).