2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C15H16N8S — CID 56884833

IUPAC2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESc1cncc(-c2nc3c(c(NCCSc4cn[nH]n4)n2)CNC3)c1
InChIInChI=1S/C15H16N8S/c1-2-10(6-16-3-1)14-20-12-8-17-7-11(12)15(21-14)18-4-5-24-13-9-19-23-22-13/h1-3,6,9,17H,4-5,7-8H2,(H,18,20,21)(H,19,22,23)
InChIKeyBLFUXBCFCBDMCD-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.46
Rot. Bonds6

About 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 56884833) has the molecular formula C15H16N8S and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID56884833
Molecular FormulaC15H16N8S
Molecular Weight340.42 g/mol
Exact Mass340.12
IUPAC Name2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESc1cncc(-c2nc3c(c(NCCSc4cn[nH]n4)n2)CNC3)c1
InChIInChI=1S/C15H16N8S/c1-2-10(6-16-3-1)14-20-12-8-17-7-11(12)15(21-14)18-4-5-24-13-9-19-23-22-13/h1-3,6,9,17H,4-5,7-8H2,(H,18,20,21)(H,19,22,23)
InChIKeyBLFUXBCFCBDMCD-UHFFFAOYSA-N
XLogP1.46
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56910147
N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56908265
N-pyridin-3-yl-N'-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 56754375
N-[(2-methoxyphenyl)methyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56898791
2-pyridin-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56739355
2-pyridin-3-yl-N-[(1S)-1-thiophen-2-ylpropyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 95723151
N-[(1R)-1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 95720129
N'-(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-N-pyridin-3-ylethane-1,2-diamine
CID 56885388
4-(4-ethylsulfonylpiperazin-1-yl)-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56905290
N-[1-(2-propoxyphenyl)ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56912034
1-[3-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]piperidin-3-ol
CID 56867630
5-ethyl-2-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidin-4-amine
CID 50955751

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 56884833) is 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is c1cncc(-c2nc3c(c(NCCSc4cn[nH]n4)n2)CNC3)c1.
What is the InChIKey of 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BLFUXBCFCBDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8S/c1-2-10(6-16-3-1)14-20-12-8-17-7-11(12)15(21-14)18-4-5-24-13-9-19-23-22-13/h1-3,6,9,17H,4-5,7-8H2,(H,18,20,21)(H,19,22,23).
What are the key properties of 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 340.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56884833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).