3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide

C26H26N6O2 — CID 142827356

IUPAC3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESC=C(/C=C\N=C\C)c1cccc(CNC(=O)c2cccc(-c3cnc(N)c(C(=O)NC)n3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-4-29-12-11-17(2)19-8-5-7-18(13-19)15-31-25(33)21-10-6-9-20(14-21)22-16-30-24(27)23(32-22)26(34)28-3/h4-14,16H,2,15H2,1,3H3,(H2,27,30)(H,28,34)(H,31,33)/b12-11-,29-4+
InChIKeyCBZYETBZPOYMHY-MSJSGIRZSA-N
MW454.53 g/mol
LogP3.63
Rot. Bonds8

About 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide

3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide (PubChem CID 142827356) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
PubChem CID142827356
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESC=C(/C=C\N=C\C)c1cccc(CNC(=O)c2cccc(-c3cnc(N)c(C(=O)NC)n3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-4-29-12-11-17(2)19-8-5-7-18(13-19)15-31-25(33)21-10-6-9-20(14-21)22-16-30-24(27)23(32-22)26(34)28-3/h4-14,16H,2,15H2,1,3H3,(H2,27,30)(H,28,34)(H,31,33)/b12-11-,29-4+
InChIKeyCBZYETBZPOYMHY-MSJSGIRZSA-N
XLogP3.63
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651456
3-amino-N-methyl-6-[3-[[(4-propylbenzoyl)amino]methyl]phenyl]pyrazine-2-carboxamide
CID 68820915
3-amino-N-methyl-6-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 68652174
3-amino-6-[3-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68651766
3-amino-N-methyl-6-[3-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 68651018
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-amino-6-[3-[(5-chloro-2-fluorophenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651292
3-amino-6-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651013
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
3-amino-N-methyl-6-(3-methylphenyl)pyrazine-2-carboxamide
CID 10331970
3-amino-6-[3-[[2-(4-fluorophenyl)phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651302
3-amino-6-[3-(benzylcarbamoyl)-4-chlorophenyl]-N-methylpyrazine-2-carboxamide
CID 68651264

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide (CID 142827356) is 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide is C=C(/C=C\N=C\C)c1cccc(CNC(=O)c2cccc(-c3cnc(N)c(C(=O)NC)n3)c2)c1.
What is the InChIKey of 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is CBZYETBZPOYMHY-MSJSGIRZSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-4-29-12-11-17(2)19-8-5-7-18(13-19)15-31-25(33)21-10-6-9-20(14-21)22-16-30-24(27)23(32-22)26(34)28-3/h4-14,16H,2,15H2,1,3H3,(H2,27,30)(H,28,34)(H,31,33)/b12-11-,29-4+.
What are the key properties of 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide?
3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[3-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 142827356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).