N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide

C29H32N6O4 — CID 46182029

IUPACN,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(NC(=O)CN5CCC(C)CC5)c4)n3)ccc12
InChIInChI=1S/C29H32N6O4/c1-18-10-13-35(14-11-18)17-25(36)32-20-5-4-6-21(15-20)33-29-31-12-9-26(34-29)39-22-7-8-23-24(16-22)38-19(2)27(23)28(37)30-3/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34)
InChIKeySFARUVSSUDJLFY-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.10
Rot. Bonds8

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

N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide (PubChem CID 46182029) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
PubChem CID46182029
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC NameN,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(NC(=O)CN5CCC(C)CC5)c4)n3)ccc12
InChIInChI=1S/C29H32N6O4/c1-18-10-13-35(14-11-18)17-25(36)32-20-5-4-6-21(15-20)33-29-31-12-9-26(34-29)39-22-7-8-23-24(16-22)38-19(2)27(23)28(37)30-3/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34)
InChIKeySFARUVSSUDJLFY-UHFFFAOYSA-N
XLogP5.10
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
CID 46182417
6-[2-[3-[2-(dimethylamino)butanoylamino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 68551387
N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
CID 68553571
ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
CID 11503566
N-(4-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8544001
6-(7-hydroxyquinolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 135507449
N,5-dimethyl-4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115018
N-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]-2-(4-methylpiperidin-1-yl)acetamide
CID 50751143
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 63248780
6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
CID 122377977
1-[2-oxo-2-(3-phenoxyanilino)ethyl]piperidine-4-carboxylic acid
CID 119907077

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The IUPAC name of N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide (CID 46182029) is N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The canonical SMILES for N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(NC(=O)CN5CCC(C)CC5)c4)n3)ccc12.
What is the InChIKey of N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The InChIKey is SFARUVSSUDJLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-18-10-13-35(14-11-18)17-25(36)32-20-5-4-6-21(15-20)33-29-31-12-9-26(34-29)39-22-7-8-23-24(16-22)38-19(2)27(23)28(37)30-3/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3,(H,30,37)(H,32,36)(H,31,33,34).
What are the key properties of N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46182029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).