3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide

C25H28N6O2 — CID 68650566

IUPAC3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCCN1CC[C@H](NC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)C1
InChIInChI=1S/C25H28N6O2/c1-2-31-12-11-20(16-31)29-25(33)22-23(26)27-15-21(30-22)18-9-6-10-19(13-18)24(32)28-14-17-7-4-3-5-8-17/h3-10,13,15,20H,2,11-12,14,16H2,1H3,(H2,26,27)(H,28,32)(H,29,33)/t20-/m0/s1
InChIKeyYMPPPNQBOBOQOZ-FQEVSTJZSA-N
MW444.54 g/mol
LogP2.48
Rot. Bonds7

About 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide

3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68650566) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID68650566
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESCCN1CC[C@H](NC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)C1
InChIInChI=1S/C25H28N6O2/c1-2-31-12-11-20(16-31)29-25(33)22-23(26)27-15-21(30-22)18-9-6-10-19(13-18)24(32)28-14-17-7-4-3-5-8-17/h3-10,13,15,20H,2,11-12,14,16H2,1H3,(H2,26,27)(H,28,32)(H,29,33)/t20-/m0/s1
InChIKeyYMPPPNQBOBOQOZ-FQEVSTJZSA-N
XLogP2.48
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68803768
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650950
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-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530678
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
3-amino-6-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68652015
3-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]propyl N-(2-methylpropyl)carbamate
CID 90992558
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651451

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide (CID 68650566) is 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide is CCN1CC[C@H](NC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)C1.
What is the InChIKey of 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is YMPPPNQBOBOQOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-2-31-12-11-20(16-31)29-25(33)22-23(26)27-15-21(30-22)18-9-6-10-19(13-18)24(32)28-14-17-7-4-3-5-8-17/h3-10,13,15,20H,2,11-12,14,16H2,1H3,(H2,26,27)(H,28,32)(H,29,33)/t20-/m0/s1.
What are the key properties of 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide?
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68650566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).