4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

C26H28N4O3 — CID 53108189

IUPAC4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C26H28N4O3/c1-2-32-19-13-11-18(12-14-19)17-27-26(31)24-28-22-20-9-5-6-10-21(20)33-23(22)25(29-24)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,27,31)
InChIKeyYBHVVWIZICOJLD-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.09
Rot. Bonds6

About 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (PubChem CID 53108189) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
PubChem CID53108189
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C26H28N4O3/c1-2-32-19-13-11-18(12-14-19)17-27-26(31)24-28-22-20-9-5-6-10-21(20)33-23(22)25(29-24)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,27,31)
InChIKeyYBHVVWIZICOJLD-UHFFFAOYSA-N
XLogP5.09
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108157
N-[(4-methylphenyl)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53010506
N-[(4-ethylphenyl)methyl]-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108091
N-benzyl-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108053
N-(furan-2-ylmethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 46381773
4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108155
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 156599917
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylquinazoline-2-carboxamide
CID 46349736
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
N-benzyl-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882325

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (CID 53108189) is 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is CCOc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is YBHVVWIZICOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-32-19-13-11-18(12-14-19)17-27-26(31)24-28-22-20-9-5-6-10-21(20)33-23(22)25(29-24)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,27,31).
What are the key properties of 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53108189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).