3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide

C27H27FN6O5 — CID 11410051

IUPAC3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)OC)[nH]c4ccc(F)cc34)oc2c1OC
InChIInChI=1S/C27H27FN6O5/c1-34(38-4)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-2)24(37-3)23(17)39-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
InChIKeyZUDDTZLDNJKDHC-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.84
Rot. Bonds8

About 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide

3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 11410051) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide
PubChem CID11410051
Molecular FormulaC27H27FN6O5
Molecular Weight534.55 g/mol
Exact Mass534.20
IUPAC Name3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)OC)[nH]c4ccc(F)cc34)oc2c1OC
InChIInChI=1S/C27H27FN6O5/c1-34(38-4)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-2)24(37-3)23(17)39-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
InChIKeyZUDDTZLDNJKDHC-UHFFFAOYSA-N
XLogP3.84
TPSA154.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-N-methoxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide (CID 11410051) is 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)OC)[nH]c4ccc(F)cc34)oc2c1OC.
What is the InChIKey of 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is ZUDDTZLDNJKDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O5/c1-34(38-4)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-2)24(37-3)23(17)39-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33).
What are the key properties of 3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide?
3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-N-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 11410051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).