N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide

C24H27ClN6O2 — CID 20608776

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide
SMILESNCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H27ClN6O2/c25-22-21(17-3-1-4-18(27)11-17)31(24(33)23(30-22)29-19-5-2-6-19)14-20(32)28-13-16-9-7-15(12-26)8-10-16/h1,3-4,7-11,19H,2,5-6,12-14,26-27H2,(H,28,32)(H,29,30)
InChIKeyMMGDHPDFKPQSQJ-UHFFFAOYSA-N
MW466.97 g/mol
LogP2.89
Rot. Bonds8

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide (PubChem CID 20608776) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide
PubChem CID20608776
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide
SMILESNCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIInChI=1S/C24H27ClN6O2/c25-22-21(17-3-1-4-18(27)11-17)31(24(33)23(30-22)29-19-5-2-6-19)14-20(32)28-13-16-9-7-15(12-26)8-10-16/h1,3-4,7-11,19H,2,5-6,12-14,26-27H2,(H,28,32)(H,29,30)
InChIKeyMMGDHPDFKPQSQJ-UHFFFAOYSA-N
XLogP2.89
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide (CID 20608776) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide is NCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide?
The InChIKey is MMGDHPDFKPQSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c25-22-21(17-3-1-4-18(27)11-17)31(24(33)23(30-22)29-19-5-2-6-19)14-20(32)28-13-16-9-7-15(12-26)8-10-16/h1,3-4,7-11,19H,2,5-6,12-14,26-27H2,(H,28,32)(H,29,30).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide has a molecular weight of 466.97 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(3-aminophenyl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 20608776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).