N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

C25H23N5O3 — CID 135875689

IUPACN-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O
InChIInChI=1S/C25H23N5O3/c1-16(17-5-3-7-20(11-17)29-25(32)19-6-4-10-26-13-19)28-24-15-27-14-21(30-24)18-8-9-22(31)23(12-18)33-2/h3-16,31H,1-2H3,(H,28,30)(H,29,32)/t16-/m0/s1
InChIKeyOGUXIIVNLOQWIC-INIZCTEOSA-N
MW441.49 g/mol
LogP4.68
Rot. Bonds7

About N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 135875689) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID135875689
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O
InChIInChI=1S/C25H23N5O3/c1-16(17-5-3-7-20(11-17)29-25(32)19-6-4-10-26-13-19)28-24-15-27-14-21(30-24)18-8-9-22(31)23(12-18)33-2/h3-16,31H,1-2H3,(H,28,30)(H,29,32)/t16-/m0/s1
InChIKeyOGUXIIVNLOQWIC-INIZCTEOSA-N
XLogP4.68
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (CID 135875689) is N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O.
What is the InChIKey of N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is OGUXIIVNLOQWIC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-16(17-5-3-7-20(11-17)29-25(32)19-6-4-10-26-13-19)28-24-15-27-14-21(30-24)18-8-9-22(31)23(12-18)33-2/h3-16,31H,1-2H3,(H,28,30)(H,29,32)/t16-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 135875689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).