5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

C22H22FN5O3 — CID 10202517

IUPAC5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CNc3ccc(F)cc3)oc2c1OC
InChIInChI=1S/C22H22FN5O3/c1-29-18-8-12(7-13-10-27-22(25)28-21(13)24)17-9-16(31-19(17)20(18)30-2)11-26-15-5-3-14(23)4-6-15/h3-6,8-10,26H,7,11H2,1-2H3,(H4,24,25,27,28)
InChIKeyQVUZYVOBYZZVHI-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.75
Rot. Bonds7

About 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine

5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 10202517) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID10202517
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CNc3ccc(F)cc3)oc2c1OC
InChIInChI=1S/C22H22FN5O3/c1-29-18-8-12(7-13-10-27-22(25)28-21(13)24)17-9-16(31-19(17)20(18)30-2)11-26-15-5-3-14(23)4-6-15/h3-6,8-10,26H,7,11H2,1-2H3,(H4,24,25,27,28)
InChIKeyQVUZYVOBYZZVHI-UHFFFAOYSA-N
XLogP3.75
TPSA121.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine (CID 10202517) is 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3ccc(F)cc3)oc2c1OC.
What is the InChIKey of 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is QVUZYVOBYZZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-29-18-8-12(7-13-10-27-22(25)28-21(13)24)17-9-16(31-19(17)20(18)30-2)11-26-15-5-3-14(23)4-6-15/h3-6,8-10,26H,7,11H2,1-2H3,(H4,24,25,27,28).
What are the key properties of 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine?
5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-fluoroanilino)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10202517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).