N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide

C30H28ClFN4O3 — CID 25117452

IUPACN-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide
SMILESCC(C)C(c1nc2c(oc3ccc(F)cc32)c(=O)n1Cc1ccccc1)N(CCN)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClFN4O3/c1-18(2)26(35(15-14-33)29(37)20-8-10-21(31)11-9-20)28-34-25-23-16-22(32)12-13-24(23)39-27(25)30(38)36(28)17-19-6-4-3-5-7-19/h3-13,16,18,26H,14-15,17,33H2,1-2H3
InChIKeySYQBZOMMPCNXJS-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.78
Rot. Bonds8

About N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide

N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide (PubChem CID 25117452) has the molecular formula C30H28ClFN4O3 and a molecular weight of 547.03 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide
PubChem CID25117452
Molecular FormulaC30H28ClFN4O3
Molecular Weight547.03 g/mol
Exact Mass546.18
IUPAC NameN-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide
SMILESCC(C)C(c1nc2c(oc3ccc(F)cc32)c(=O)n1Cc1ccccc1)N(CCN)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClFN4O3/c1-18(2)26(35(15-14-33)29(37)20-8-10-21(31)11-9-20)28-34-25-23-16-22(32)12-13-24(23)39-27(25)30(38)36(28)17-19-6-4-3-5-7-19/h3-13,16,18,26H,14-15,17,33H2,1-2H3
InChIKeySYQBZOMMPCNXJS-UHFFFAOYSA-N
XLogP5.78
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide?
The IUPAC name of N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide (CID 25117452) is N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide?
The canonical SMILES for N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide is CC(C)C(c1nc2c(oc3ccc(F)cc32)c(=O)n1Cc1ccccc1)N(CCN)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide?
The InChIKey is SYQBZOMMPCNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O3/c1-18(2)26(35(15-14-33)29(37)20-8-10-21(31)11-9-20)28-34-25-23-16-22(32)12-13-24(23)39-27(25)30(38)36(28)17-19-6-4-3-5-7-19/h3-13,16,18,26H,14-15,17,33H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide?
N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide has a molecular weight of 547.03 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[1-(3-benzyl-8-fluoro-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2-methylpropyl]-4-chlorobenzamide is sourced from PubChem (CID 25117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).