N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide

C25H29ClN6O2 — CID 142097181

IUPACN-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILESC=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-15(2)30-24-25(34)32(22(23(26)31-24)19-6-5-7-20(12-19)28-4)14-21(33)29-13-17-8-10-18(11-9-17)16(3)27/h5-12,15,28H,3,13-14,27H2,1-2,4H3,(H,29,33)(H,30,31)
InChIKeyFHASAARKZZTWFH-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.67
Rot. Bonds9

About N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide

N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide (PubChem CID 142097181) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide
PubChem CID142097181
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILESC=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-15(2)30-24-25(34)32(22(23(26)31-24)19-6-5-7-20(12-19)28-4)14-21(33)29-13-17-8-10-18(11-9-17)16(3)27/h5-12,15,28H,3,13-14,27H2,1-2,4H3,(H,29,33)(H,30,31)
InChIKeyFHASAARKZZTWFH-UHFFFAOYSA-N
XLogP3.67
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide (CID 142097181) is N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide is C=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The InChIKey is FHASAARKZZTWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-15(2)30-24-25(34)32(22(23(26)31-24)19-6-5-7-20(12-19)28-4)14-21(33)29-13-17-8-10-18(11-9-17)16(3)27/h5-12,15,28H,3,13-14,27H2,1-2,4H3,(H,29,33)(H,30,31).
What are the key properties of N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide?
N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 142097181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).