N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C26H28N6O2 — CID 59636732

IUPACN-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCc1ncc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1
InChIInChI=1S/C26H28N6O2/c1-19-28-16-20(17-29-19)18-30-26(33)24-15-21-5-4-7-23(25(21)34-24)32-13-11-31(12-14-32)10-8-22-6-2-3-9-27-22/h2-7,9,15-17H,8,10-14,18H2,1H3,(H,30,33)
InChIKeyMZZSMGOVCAPEFV-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.22
Rot. Bonds7

About N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636732) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636732
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCc1ncc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1
InChIInChI=1S/C26H28N6O2/c1-19-28-16-20(17-29-19)18-30-26(33)24-15-21-5-4-7-23(25(21)34-24)32-13-11-31(12-14-32)10-8-22-6-2-3-9-27-22/h2-7,9,15-17H,8,10-14,18H2,1H3,(H,30,33)
InChIKeyMZZSMGOVCAPEFV-UHFFFAOYSA-N
XLogP3.22
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11220580
CID 11220580
CID 11324754
CID 11324754
CID 25198728
CID 25198728
CID 44520941
CID 44520941
CID 44520975
CID 44520975
CID 49848635
CID 49848635
CID 44520971
CID 44520971
CID 44520972
CID 44520972
CID 44520973
CID 44520973
CID 44520974
CID 44520974
CID 44520977
CID 44520977
CID 44520978
CID 44520978

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636732) is N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is Cc1ncc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cn1.
What is the InChIKey of N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is MZZSMGOVCAPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-19-28-16-20(17-29-19)18-30-26(33)24-15-21-5-4-7-23(25(21)34-24)32-13-11-31(12-14-32)10-8-22-6-2-3-9-27-22/h2-7,9,15-17H,8,10-14,18H2,1H3,(H,30,33).
What are the key properties of N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-5-yl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).