3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide

C44H42N10O4 — CID 68650751

IUPAC3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1C(=O)NC1CCCCC1NC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C44H42N10O4/c45-39-37(51-35(25-47-39)29-15-9-17-31(21-29)41(55)49-23-27-11-3-1-4-12-27)43(57)53-33-19-7-8-20-34(33)54-44(58)38-40(46)48-26-36(52-38)30-16-10-18-32(22-30)42(56)50-24-28-13-5-2-6-14-28/h1-6,9-18,21-22,25-26,33-34H,7-8,19-20,23-24H2,(H2,45,47)(H2,46,48)(H,49,55)(H,50,56)(H,53,57)(H,54,58)
InChIKeyJEXHLYSIDAZXJC-UHFFFAOYSA-N
MW774.89 g/mol
LogP5.10
Rot. Bonds12

About 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide (PubChem CID 68650751) has the molecular formula C44H42N10O4 and a molecular weight of 774.89 g/mol. Its IUPAC name is 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
PubChem CID68650751
Molecular FormulaC44H42N10O4
Molecular Weight774.89 g/mol
Exact Mass774.34
IUPAC Name3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1C(=O)NC1CCCCC1NC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N
InChIInChI=1S/C44H42N10O4/c45-39-37(51-35(25-47-39)29-15-9-17-31(21-29)41(55)49-23-27-11-3-1-4-12-27)43(57)53-33-19-7-8-20-34(33)54-44(58)38-40(46)48-26-36(52-38)30-16-10-18-32(22-30)42(56)50-24-28-13-5-2-6-14-28/h1-6,9-18,21-22,25-26,33-34H,7-8,19-20,23-24H2,(H2,45,47)(H2,46,48)(H,49,55)(H,50,56)(H,53,57)(H,54,58)
InChIKeyJEXHLYSIDAZXJC-UHFFFAOYSA-N
XLogP5.10
TPSA220.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.89
LogP ≤ 55.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566
3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530678
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650950
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68803768
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666
tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 68651679
3-amino-6-[3-[(3,5-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651270
3-[5-amino-6-[N-(carbamohydrazonoylamino)-C-methylcarbonimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 90946975
3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate
CID 90992558

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide (CID 68650751) is 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(C(=O)NCc3ccccc3)c2)nc1C(=O)NC1CCCCC1NC(=O)c1nc(-c2cccc(C(=O)NCc3ccccc3)c2)cnc1N.
What is the InChIKey of 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is JEXHLYSIDAZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N10O4/c45-39-37(51-35(25-47-39)29-15-9-17-31(21-29)41(55)49-23-27-11-3-1-4-12-27)43(57)53-33-19-7-8-20-34(33)54-44(58)38-40(46)48-26-36(52-38)30-16-10-18-32(22-30)42(56)50-24-28-13-5-2-6-14-28/h1-6,9-18,21-22,25-26,33-34H,7-8,19-20,23-24H2,(H2,45,47)(H2,46,48)(H,49,55)(H,50,56)(H,53,57)(H,54,58).
What are the key properties of 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 774.89 g/mol, XLogP of 5.10, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 68650751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).