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

C28H32N8 — CID 68650991

IUPAC5-[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
SMILESCN1CCCC(c2nc(-c3nc(-c4cccc(CN[C@H]5CCc6ccccc65)c4)cnc3N)n[nH]2)C1
InChIInChI=1S/C28H32N8/c1-36-13-5-9-21(17-36)27-33-28(35-34-27)25-26(29)31-16-24(32-25)20-8-4-6-18(14-20)15-30-23-12-11-19-7-2-3-10-22(19)23/h2-4,6-8,10,14,16,21,23,30H,5,9,11-13,15,17H2,1H3,(H2,29,31)(H,33,34,35)/t21?,23-/m0/s1
InChIKeyUZERHMCJLJKXKR-YANBTOMASA-N
MW480.62 g/mol
LogP4.10
Rot. Bonds6

About 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

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 (PubChem CID 68650991) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID68650991
Molecular FormulaC28H32N8
Molecular Weight480.62 g/mol
Exact Mass480.27
IUPAC Name5-[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
SMILESCN1CCCC(c2nc(-c3nc(-c4cccc(CN[C@H]5CCc6ccccc65)c4)cnc3N)n[nH]2)C1
InChIInChI=1S/C28H32N8/c1-36-13-5-9-21(17-36)27-33-28(35-34-27)25-26(29)31-16-24(32-25)20-8-4-6-18(14-20)15-30-23-12-11-19-7-2-3-10-22(19)23/h2-4,6-8,10,14,16,21,23,30H,5,9,11-13,15,17H2,1H3,(H2,29,31)(H,33,34,35)/t21?,23-/m0/s1
InChIKeyUZERHMCJLJKXKR-YANBTOMASA-N
XLogP4.10
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC(c2nc(-c3nc(-c4cccc(CN[C@H]5CCc6ccccc65)c4)cnc3N)n[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is UZERHMCJLJKXKR-YANBTOMASA-N. The full InChI is InChI=1S/C28H32N8/c1-36-13-5-9-21(17-36)27-33-28(35-34-27)25-26(29)31-16-24(32-25)20-8-4-6-18(14-20)15-30-23-12-11-19-7-2-3-10-22(19)23/h2-4,6-8,10,14,16,21,23,30H,5,9,11-13,15,17H2,1H3,(H2,29,31)(H,33,34,35)/t21?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68650991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).