3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide

C28H32N6O — CID 68651178

IUPAC3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)cnc1C1C2CCN(CC2)C1N
InChIInChI=1S/C28H32N6O/c29-27-24(19-10-12-34(27)13-11-19)25-26(28(30)35)33-23(16-32-25)20-6-3-4-17(14-20)15-31-22-9-8-18-5-1-2-7-21(18)22/h1-7,14,16,19,22,24,27,31H,8-13,15,29H2,(H2,30,35)/t22-,24?,27?/m0/s1
InChIKeyRSNGLIAFHXPZPT-MUKMJDFVSA-N
MW468.61 g/mol
LogP3.11
Rot. Bonds6

About 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide

3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide (PubChem CID 68651178) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide
PubChem CID68651178
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)cnc1C1C2CCN(CC2)C1N
InChIInChI=1S/C28H32N6O/c29-27-24(19-10-12-34(27)13-11-19)25-26(28(30)35)33-23(16-32-25)20-6-3-4-17(14-20)15-31-22-9-8-18-5-1-2-7-21(18)22/h1-7,14,16,19,22,24,27,31H,8-13,15,29H2,(H2,30,35)/t22-,24?,27?/m0/s1
InChIKeyRSNGLIAFHXPZPT-MUKMJDFVSA-N
XLogP3.11
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(naphthalen-2-ylmethyl)pyrazine-2-carboxamide
CID 68651663
3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide
CID 68651636
3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68652004
5-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrazin-2-amine
CID 68651031
5-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-amine
CID 68651358
5-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-3-[5-(1-methylpiperidin-3-yl)-1H-1,2,4-triazol-3-yl]pyrazin-2-amine
CID 68650991
3-amino-6-[3-[(1S)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68653801
3-amino-6-[3-[[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 58710570
3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 68651901
(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 68650377
3-amino-6-[3-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-N-[1-(furan-2-carbonyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 71111745
3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68650505

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide (CID 68651178) is 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide is NC(=O)c1nc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)cnc1C1C2CCN(CC2)C1N.
What is the InChIKey of 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is RSNGLIAFHXPZPT-MUKMJDFVSA-N. The full InChI is InChI=1S/C28H32N6O/c29-27-24(19-10-12-34(27)13-11-19)25-26(28(30)35)33-23(16-32-25)20-6-3-4-17(14-20)15-31-22-9-8-18-5-1-2-7-21(18)22/h1-7,14,16,19,22,24,27,31H,8-13,15,29H2,(H2,30,35)/t22-,24?,27?/m0/s1.
What are the key properties of 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide?
3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 68651178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).