5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

C24H22FN5O3 — CID 11442236

IUPAC5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c[nH]c4cc(F)ccc34)oc2c1OC
InChIInChI=1S/C24H22FN5O3/c1-31-20-7-12(5-14-11-29-24(27)30-23(14)26)18-9-16(33-21(18)22(20)32-2)6-13-10-28-19-8-15(25)3-4-17(13)19/h3-4,7-11,28H,5-6H2,1-2H3,(H4,26,27,29,30)
InChIKeyPCLZCHQJYJQBKI-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.21
Rot. Bonds6

About 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 11442236) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID11442236
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c[nH]c4cc(F)ccc34)oc2c1OC
InChIInChI=1S/C24H22FN5O3/c1-31-20-7-12(5-14-11-29-24(27)30-23(14)26)18-9-16(33-21(18)22(20)32-2)6-13-10-28-19-8-15(25)3-4-17(13)19/h3-4,7-11,28H,5-6H2,1-2H3,(H4,26,27,29,30)
InChIKeyPCLZCHQJYJQBKI-UHFFFAOYSA-N
XLogP4.21
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (CID 11442236) is 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c[nH]c4cc(F)ccc34)oc2c1OC.
What is the InChIKey of 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is PCLZCHQJYJQBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-31-20-7-12(5-14-11-29-24(27)30-23(14)26)18-9-16(33-21(18)22(20)32-2)6-13-10-28-19-8-15(25)3-4-17(13)19/h3-4,7-11,28H,5-6H2,1-2H3,(H4,26,27,29,30).
What are the key properties of 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 447.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(6-fluoro-1H-indol-3-yl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11442236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).