3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide

C25H29N5O2 — CID 68651636

IUPAC3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCCCCO
InChIInChI=1S/C25H29N5O2/c26-24-23(25(32)27-12-3-4-13-31)30-22(16-29-24)19-8-5-6-17(14-19)15-28-21-11-10-18-7-1-2-9-20(18)21/h1-2,5-9,14,16,21,28,31H,3-4,10-13,15H2,(H2,26,29)(H,27,32)/t21-/m0/s1
InChIKeyVZUJVTKAHUYXGM-NRFANRHFSA-N
MW431.54 g/mol
LogP3.01
Rot. Bonds9

About 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide

3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide (PubChem CID 68651636) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide
PubChem CID68651636
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCCCCO
InChIInChI=1S/C25H29N5O2/c26-24-23(25(32)27-12-3-4-13-31)30-22(16-29-24)19-8-5-6-17(14-19)15-28-21-11-10-18-7-1-2-9-20(18)21/h1-2,5-9,14,16,21,28,31H,3-4,10-13,15H2,(H2,26,29)(H,27,32)/t21-/m0/s1
InChIKeyVZUJVTKAHUYXGM-NRFANRHFSA-N
XLogP3.01
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide (CID 68651636) is 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide is Nc1ncc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)nc1C(=O)NCCCCO.
What is the InChIKey of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide?
The InChIKey is VZUJVTKAHUYXGM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O2/c26-24-23(25(32)27-12-3-4-13-31)30-22(16-29-24)19-8-5-6-17(14-19)15-28-21-11-10-18-7-1-2-9-20(18)21/h1-2,5-9,14,16,21,28,31H,3-4,10-13,15H2,(H2,26,29)(H,27,32)/t21-/m0/s1.
What are the key properties of 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide?
3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]-N-(4-hydroxybutyl)pyrazine-2-carboxamide is sourced from PubChem (CID 68651636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).