6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C27H30N6O4 — CID 68551387

IUPAC6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCCC(C(=O)Nc1cccc(Nc2nccc(Oc3ccc4c(C(=O)NC)c(C)oc4c3)n2)c1)N(C)C
InChIInChI=1S/C27H30N6O4/c1-6-21(33(4)5)25(34)30-17-8-7-9-18(14-17)31-27-29-13-12-23(32-27)37-19-10-11-20-22(15-19)36-16(2)24(20)26(35)28-3/h7-15,21H,6H2,1-5H3,(H,28,35)(H,30,34)(H,29,31,32)
InChIKeyOFYIFMYVGNRVQH-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.71
Rot. Bonds9

About 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 68551387) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
PubChem CID68551387
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCCC(C(=O)Nc1cccc(Nc2nccc(Oc3ccc4c(C(=O)NC)c(C)oc4c3)n2)c1)N(C)C
InChIInChI=1S/C27H30N6O4/c1-6-21(33(4)5)25(34)30-17-8-7-9-18(14-17)31-27-29-13-12-23(32-27)37-19-10-11-20-22(15-19)36-16(2)24(20)26(35)28-3/h7-15,21H,6H2,1-5H3,(H,28,35)(H,30,34)(H,29,31,32)
InChIKeyOFYIFMYVGNRVQH-UHFFFAOYSA-N
XLogP4.71
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

6-[2-[3-[(2-aminoacetyl)amino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 59224752
N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
CID 46182029
N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
CID 46182417
N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
CID 68553571
6-(7-hydroxyquinolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 135507449
6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
CID 122377977
N,5-dimethyl-4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115018
N,2-dimethyl-6-[2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxy-7,7a-dihydro-1-benzofuran-3-carboxamide
CID 91562439
6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178115189
6-[2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 20767846
2-(dimethylamino)-N-(4-methyl-2-pyridinyl)butanamide
CID 71847661
6-(2-aminopyrimidin-4-yl)oxy-N-(3-propan-2-ylphenyl)-1-benzofuran-3-carboxamide
CID 24762799

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 68551387) is 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CCC(C(=O)Nc1cccc(Nc2nccc(Oc3ccc4c(C(=O)NC)c(C)oc4c3)n2)c1)N(C)C.
What is the InChIKey of 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The InChIKey is OFYIFMYVGNRVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-6-21(33(4)5)25(34)30-17-8-7-9-18(14-17)31-27-29-13-12-23(32-27)37-19-10-11-20-22(15-19)36-16(2)24(20)26(35)28-3/h7-15,21H,6H2,1-5H3,(H,28,35)(H,30,34)(H,29,31,32).
What are the key properties of 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 68551387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).