2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide

C25H27FN6O4 — CID 11584090

IUPAC2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CNc3cccc(F)c3C(=O)N(C)C)oc2c1OC
InChIInChI=1S/C25H27FN6O4/c1-32(2)24(33)20-17(26)6-5-7-18(20)29-12-15-10-16-13(8-14-11-30-25(28)31-23(14)27)9-19(34-3)22(35-4)21(16)36-15/h5-7,9-11,29H,8,12H2,1-4H3,(H4,27,28,30,31)
InChIKeyUJQDXRGQWRZPSJ-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.45
Rot. Bonds8

About 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide

2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide (PubChem CID 11584090) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide
PubChem CID11584090
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CNc3cccc(F)c3C(=O)N(C)C)oc2c1OC
InChIInChI=1S/C25H27FN6O4/c1-32(2)24(33)20-17(26)6-5-7-18(20)29-12-15-10-16-13(8-14-11-30-25(28)31-23(14)27)9-19(34-3)22(35-4)21(16)36-15/h5-7,9-11,29H,8,12H2,1-4H3,(H4,27,28,30,31)
InChIKeyUJQDXRGQWRZPSJ-UHFFFAOYSA-N
XLogP3.45
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide (CID 11584090) is 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide is COc1cc(Cc2cnc(N)nc2N)c2cc(CNc3cccc(F)c3C(=O)N(C)C)oc2c1OC.
What is the InChIKey of 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide?
The InChIKey is UJQDXRGQWRZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-32(2)24(33)20-17(26)6-5-7-18(20)29-12-15-10-16-13(8-14-11-30-25(28)31-23(14)27)9-19(34-3)22(35-4)21(16)36-15/h5-7,9-11,29H,8,12H2,1-4H3,(H4,27,28,30,31).
What are the key properties of 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide?
2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide has a molecular weight of 494.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-6-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 11584090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).