N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C26H23N5O3 — CID 59852070

IUPACN-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)o1
InChIInChI=1S/C26H23N5O3/c1-16-7-12-20(34-16)15-27-25(33)17-8-10-19(11-9-17)29-26-28-14-18-13-23(32)31(2)22-6-4-3-5-21(22)24(18)30-26/h3-12,14H,13,15H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyHCGAKTUJAFAFIT-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.24
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 59852070) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID59852070
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)o1
InChIInChI=1S/C26H23N5O3/c1-16-7-12-20(34-16)15-27-25(33)17-8-10-19(11-9-17)29-26-28-14-18-13-23(32)31(2)22-6-4-3-5-21(22)24(18)30-26/h3-12,14H,13,15H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyHCGAKTUJAFAFIT-UHFFFAOYSA-N
XLogP4.24
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 59852070) is N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is Cc1ccc(CNC(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is HCGAKTUJAFAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16-7-12-20(34-16)15-27-25(33)17-8-10-19(11-9-17)29-26-28-14-18-13-23(32)31(2)22-6-4-3-5-21(22)24(18)30-26/h3-12,14H,13,15H2,1-2H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 453.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 59852070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).