N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide

C25H31N7O3 — CID 58692578

IUPACN-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
SMILESCC(C)[C@@H](CO)Nc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)n1
InChIInChI=1S/C25H31N7O3/c1-16(2)22(15-33)30-23-14-27-13-21(29-23)18-11-20(25(35)28-12-18)31-24(34)17-3-5-19(6-4-17)32-9-7-26-8-10-32/h3-6,11-14,16,22,26,33H,7-10,15H2,1-2H3,(H,28,35)(H,29,30)(H,31,34)/t22-/m1/s1
InChIKeyOSHCQZNLQZGOAD-JOCHJYFZSA-N
MW477.57 g/mol
LogP1.92
Rot. Bonds8

About N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide

N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide (PubChem CID 58692578) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
PubChem CID58692578
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
SMILESCC(C)[C@@H](CO)Nc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)n1
InChIInChI=1S/C25H31N7O3/c1-16(2)22(15-33)30-23-14-27-13-21(29-23)18-11-20(25(35)28-12-18)31-24(34)17-3-5-19(6-4-17)32-9-7-26-8-10-32/h3-6,11-14,16,22,26,33H,7-10,15H2,1-2H3,(H,28,35)(H,29,30)(H,31,34)/t22-/m1/s1
InChIKeyOSHCQZNLQZGOAD-JOCHJYFZSA-N
XLogP1.92
TPSA135.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide (CID 58692578) is N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide is CC(C)[C@@H](CO)Nc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)n1.
What is the InChIKey of N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is OSHCQZNLQZGOAD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-16(2)22(15-33)30-23-14-27-13-21(29-23)18-11-20(25(35)28-12-18)31-24(34)17-3-5-19(6-4-17)32-9-7-26-8-10-32/h3-6,11-14,16,22,26,33H,7-10,15H2,1-2H3,(H,28,35)(H,29,30)(H,31,34)/t22-/m1/s1.
What are the key properties of N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 477.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 58692578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).