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

C25H26N4O3 — CID 53108157

IUPAC4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C25H26N4O3/c1-31-18-12-10-17(11-13-18)16-26-25(30)23-27-21-19-8-4-5-9-20(19)32-22(21)24(28-23)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,26,30)
InChIKeyNBARYCAGSMFZFI-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.70
Rot. Bonds5

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

4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (PubChem CID 53108157) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
PubChem CID53108157
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C25H26N4O3/c1-31-18-12-10-17(11-13-18)16-26-25(30)23-27-21-19-8-4-5-9-20(19)32-22(21)24(28-23)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,26,30)
InChIKeyNBARYCAGSMFZFI-UHFFFAOYSA-N
XLogP4.70
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108189
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
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
N-[(4-methoxyphenyl)methyl]-1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181390
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
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
2-(4-methoxyphenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093870

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (CID 53108157) is 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2nc(N3CCCCCC3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is NBARYCAGSMFZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-31-18-12-10-17(11-13-18)16-26-25(30)23-27-21-19-8-4-5-9-20(19)32-22(21)24(28-23)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,26,30).
What are the key properties of 4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.70, 5 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-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53108157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).