3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide

C22H23N7O — CID 68651901

IUPAC3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCNN=C(N)c1nc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)cnc1N
InChIInChI=1S/C22H23N7O/c1-25-29-21(24)19-20(23)26-12-18(27-19)14-6-4-7-15(11-14)22(30)28-17-10-9-13-5-2-3-8-16(13)17/h2-8,11-12,17,25H,9-10H2,1H3,(H2,23,26)(H2,24,29)(H,28,30)/t17-/m0/s1
InChIKeyFREHRHOCTONBAH-KRWDZBQOSA-N
MW401.47 g/mol
LogP1.98
Rot. Bonds5

About 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide

3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 68651901) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID68651901
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCNN=C(N)c1nc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)cnc1N
InChIInChI=1S/C22H23N7O/c1-25-29-21(24)19-20(23)26-12-18(27-19)14-6-4-7-15(11-14)22(30)28-17-10-9-13-5-2-3-8-16(13)17/h2-8,11-12,17,25H,9-10H2,1H3,(H2,23,26)(H2,24,29)(H,28,30)/t17-/m0/s1
InChIKeyFREHRHOCTONBAH-KRWDZBQOSA-N
XLogP1.98
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-6-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]pyrazine-2-carboxamide
CID 68651908
(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
tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
CID 68650338
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-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-N-[1-(furan-2-carbonyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 71111745
(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid
CID 68650507
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
2-(2,3-dichlorophenyl)-N-(2,3-dihydro-1H-inden-1-yl)quinoxaline-6-carboxamide
CID 146562170
3-[5-amino-6-[(Z)-N'-anilinocarbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 140507460
N-(2,3-dihydro-1H-inden-1-yl)-3-(dimethylamino)benzamide
CID 51281191
3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68652004

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide (CID 68651901) is 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide is CNN=C(N)c1nc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)cnc1N.
What is the InChIKey of 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is FREHRHOCTONBAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N7O/c1-25-29-21(24)19-20(23)26-12-18(27-19)14-6-4-7-15(11-14)22(30)28-17-10-9-13-5-2-3-8-16(13)17/h2-8,11-12,17,25H,9-10H2,1H3,(H2,23,26)(H2,24,29)(H,28,30)/t17-/m0/s1.
What are the key properties of 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide?
3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[N'-(methylamino)carbamimidoyl]pyrazin-2-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 68651901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).