3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C26H22F2N8O2 — CID 122695244

IUPAC3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc(N)c(CO)n2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F2N8O2/c1-14(17-6-7-19(27)20(28)8-17)34-26(38)23-25(33-11-18(9-29)35-23)32-10-15-2-4-16(5-3-15)21-12-31-24(30)22(13-37)36-21/h2-8,11-12,14,37H,10,13H2,1H3,(H2,30,31)(H,32,33)(H,34,38)/t14-/m0/s1
InChIKeyIONQJSYPEDWEFE-AWEZNQCLSA-N
MW516.51 g/mol
LogP3.26
Rot. Bonds8

About 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 122695244) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID122695244
Molecular FormulaC26H22F2N8O2
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Name3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc(N)c(CO)n2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F2N8O2/c1-14(17-6-7-19(27)20(28)8-17)34-26(38)23-25(33-11-18(9-29)35-23)32-10-15-2-4-16(5-3-15)21-12-31-24(30)22(13-37)36-21/h2-8,11-12,14,37H,10,13H2,1H3,(H2,30,31)(H,32,33)(H,34,38)/t14-/m0/s1
InChIKeyIONQJSYPEDWEFE-AWEZNQCLSA-N
XLogP3.26
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 122695244) is 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc(N)c(CO)n2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is IONQJSYPEDWEFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-14(17-6-7-19(27)20(28)8-17)34-26(38)23-25(33-11-18(9-29)35-23)32-10-15-2-4-16(5-3-15)21-12-31-24(30)22(13-37)36-21/h2-8,11-12,14,37H,10,13H2,1H3,(H2,30,31)(H,32,33)(H,34,38)/t14-/m0/s1.
What are the key properties of 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 516.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-amino-6-(hydroxymethyl)pyrazin-2-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122695244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).