N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide

C25H28N8O — CID 53339852

IUPACN-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCc1nc(Nc2cnc(/C=C/c3cccc(C(=O)NC4CC4)c3)cn2)cc(N2CCNCC2)n1
InChIInChI=1S/C25H28N8O/c1-17-29-22(14-24(30-17)33-11-9-26-10-12-33)32-23-16-27-21(15-28-23)6-5-18-3-2-4-19(13-18)25(34)31-20-7-8-20/h2-6,13-16,20,26H,7-12H2,1H3,(H,31,34)(H,28,29,30,32)/b6-5+
InChIKeyOVCJFKPIBCURJP-AATRIKPKSA-N
MW456.55 g/mol
LogP2.79
Rot. Bonds7

About N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide

N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (PubChem CID 53339852) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
PubChem CID53339852
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC NameN-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCc1nc(Nc2cnc(/C=C/c3cccc(C(=O)NC4CC4)c3)cn2)cc(N2CCNCC2)n1
InChIInChI=1S/C25H28N8O/c1-17-29-22(14-24(30-17)33-11-9-26-10-12-33)32-23-16-27-21(15-28-23)6-5-18-3-2-4-19(13-18)25(34)31-20-7-8-20/h2-6,13-16,20,26H,7-12H2,1H3,(H,31,34)(H,28,29,30,32)/b6-5+
InChIKeyOVCJFKPIBCURJP-AATRIKPKSA-N
XLogP2.79
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (CID 53339852) is N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is Cc1nc(Nc2cnc(/C=C/c3cccc(C(=O)NC4CC4)c3)cn2)cc(N2CCNCC2)n1.
What is the InChIKey of N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The InChIKey is OVCJFKPIBCURJP-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28N8O/c1-17-29-22(14-24(30-17)33-11-9-26-10-12-33)32-23-16-27-21(15-28-23)6-5-18-3-2-4-19(13-18)25(34)31-20-7-8-20/h2-6,13-16,20,26H,7-12H2,1H3,(H,31,34)(H,28,29,30,32)/b6-5+.
What are the key properties of N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is sourced from PubChem (CID 53339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).