N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide

C26H25N5O4 — CID 68553571

IUPACN,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(-c4cccc(N5CCN(C)CC5=O)c4)n3)ccc12
InChIInChI=1S/C26H25N5O4/c1-16-24(26(33)27-2)20-8-7-19(14-21(20)34-16)35-22-9-10-28-25(29-22)17-5-4-6-18(13-17)31-12-11-30(3)15-23(31)32/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,33)
InChIKeyOTVWWCRLLJOXHD-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.63
Rot. Bonds5

About N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide

N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide (PubChem CID 68553571) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
PubChem CID68553571
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc(-c4cccc(N5CCN(C)CC5=O)c4)n3)ccc12
InChIInChI=1S/C26H25N5O4/c1-16-24(26(33)27-2)20-8-7-19(14-21(20)34-16)35-22-9-10-28-25(29-22)17-5-4-6-18(13-17)31-12-11-30(3)15-23(31)32/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,33)
InChIKeyOTVWWCRLLJOXHD-UHFFFAOYSA-N
XLogP3.63
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The IUPAC name of N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide (CID 68553571) is N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The canonical SMILES for N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc(-c4cccc(N5CCN(C)CC5=O)c4)n3)ccc12.
What is the InChIKey of N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
The InChIKey is OTVWWCRLLJOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-16-24(26(33)27-2)20-8-7-19(14-21(20)34-16)35-22-9-10-28-25(29-22)17-5-4-6-18(13-17)31-12-11-30(3)15-23(31)32/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,33).
What are the key properties of N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide?
N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-[2-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]pyrimidin-4-yl]oxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 68553571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).