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

C29H27N7O — CID 68651358

IUPAC5-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-amine
SMILESCOc1cccc(-c2n[nH]c(-c3nc(-c4cccc(CNC5CCc6ccccc65)c4)cnc3N)n2)c1
InChIInChI=1S/C29H27N7O/c1-37-22-10-5-9-21(15-22)28-34-29(36-35-28)26-27(30)32-17-25(33-26)20-8-4-6-18(14-20)16-31-24-13-12-19-7-2-3-11-23(19)24/h2-11,14-15,17,24,31H,12-13,16H2,1H3,(H2,30,32)(H,34,35,36)
InChIKeyNQXGOPMBRWARPO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.96
Rot. Bonds7

About 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

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 (PubChem CID 68651358) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-amine
PubChem CID68651358
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name5-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-3-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrazin-2-amine
SMILESCOc1cccc(-c2n[nH]c(-c3nc(-c4cccc(CNC5CCc6ccccc65)c4)cnc3N)n2)c1
InChIInChI=1S/C29H27N7O/c1-37-22-10-5-9-21(15-22)28-34-29(36-35-28)26-27(30)32-17-25(33-26)20-8-4-6-18(14-20)16-31-24-13-12-19-7-2-3-11-23(19)24/h2-11,14-15,17,24,31H,12-13,16H2,1H3,(H2,30,32)(H,34,35,36)
InChIKeyNQXGOPMBRWARPO-UHFFFAOYSA-N
XLogP4.96
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2n[nH]c(-c3nc(-c4cccc(CNC5CCc6ccccc65)c4)cnc3N)n2)c1.
What is the InChIKey of 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?
The InChIKey is NQXGOPMBRWARPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-37-22-10-5-9-21(15-22)28-34-29(36-35-28)26-27(30)32-17-25(33-26)20-8-4-6-18(14-20)16-31-24-13-12-19-7-2-3-11-23(19)24/h2-11,14-15,17,24,31H,12-13,16H2,1H3,(H2,30,32)(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 489.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68651358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).