N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide

C28H31N7O4 — CID 46182417

IUPACN-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(CN5CCN(C(=O)NC)CC5)c4)n3)ccc12
InChIInChI=1S/C28H31N7O4/c1-18-25(26(36)29-2)22-8-7-21(16-23(22)38-18)39-24-9-10-31-27(33-24)32-20-6-4-5-19(15-20)17-34-11-13-35(14-12-34)28(37)30-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,32,33)
InChIKeyVNJFSCZESWZCLD-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.88
Rot. Bonds7

About N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide

N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 46182417) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
PubChem CID46182417
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(CN5CCN(C(=O)NC)CC5)c4)n3)ccc12
InChIInChI=1S/C28H31N7O4/c1-18-25(26(36)29-2)22-8-7-21(16-23(22)38-18)39-24-9-10-31-27(33-24)32-20-6-4-5-19(15-20)17-34-11-13-35(14-12-34)28(37)30-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,32,33)
InChIKeyVNJFSCZESWZCLD-UHFFFAOYSA-N
XLogP3.88
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N,2-dimethyl-6-[2-[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
CID 46182029
6-[2-[3-[(2-aminoacetyl)amino]anilino]pyrimidin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 59224752
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
1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 164620662
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
4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
CID 58285194
3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide
CID 68849766
3-amino-1-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 68944007
6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
CID 122377977
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 60577718

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 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) is N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc(Nc4cccc(CN5CCN(C(=O)NC)CC5)c4)n3)ccc12.
What is the InChIKey of N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is VNJFSCZESWZCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-25(26(36)29-2)22-8-7-21(16-23(22)38-18)39-24-9-10-31-27(33-24)32-20-6-4-5-19(15-20)17-34-11-13-35(14-12-34)28(37)30-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,32,33).
What are the key properties of N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide?
N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-[[4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46182417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).