7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C22H22N8 — CID 142250211

IUPAC7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2Cc3ccccc3C2)nc(N)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C22H22N8/c23-12-18-20(25-10-11-29-13-16-8-4-5-9-17(16)14-29)27-22(24)30-21(18)26-19(28-30)15-6-2-1-3-7-15/h1-9,12,23,25H,10-11,13-14H2,(H2,24,27)/b23-12+
InChIKeyBLKHVEDEDSOQMA-FSJBWODESA-N
MW398.47 g/mol
LogP2.80
Rot. Bonds6

About 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 142250211) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID142250211
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2Cc3ccccc3C2)nc(N)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C22H22N8/c23-12-18-20(25-10-11-29-13-16-8-4-5-9-17(16)14-29)27-22(24)30-21(18)26-19(28-30)15-6-2-1-3-7-15/h1-9,12,23,25H,10-11,13-14H2,(H2,24,27)/b23-12+
InChIKeyBLKHVEDEDSOQMA-FSJBWODESA-N
XLogP2.80
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 142250211) is 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is [H]/N=C/c1c(NCCN2Cc3ccccc3C2)nc(N)n2nc(-c3ccccc3)nc12.
What is the InChIKey of 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is BLKHVEDEDSOQMA-FSJBWODESA-N. The full InChI is InChI=1S/C22H22N8/c23-12-18-20(25-10-11-29-13-16-8-4-5-9-17(16)14-29)27-22(24)30-21(18)26-19(28-30)15-6-2-1-3-7-15/h1-9,12,23,25H,10-11,13-14H2,(H2,24,27)/b23-12+.
What are the key properties of 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 398.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-8-methanimidoyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 142250211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).