N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C17H20N8 — CID 56882046

IUPACN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCCn1ncnc1C(C)Nc1nc(-c2ccncc2)nc2c1CNC2
InChIInChI=1S/C17H20N8/c1-3-25-17(20-10-21-25)11(2)22-16-13-8-19-9-14(13)23-15(24-16)12-4-6-18-7-5-12/h4-7,10-11,19H,3,8-9H2,1-2H3,(H,22,23,24)
InChIKeyYPJJFUUAXLNYPL-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.93
Rot. Bonds5

About N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 56882046) has the molecular formula C17H20N8 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID56882046
Molecular FormulaC17H20N8
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCCn1ncnc1C(C)Nc1nc(-c2ccncc2)nc2c1CNC2
InChIInChI=1S/C17H20N8/c1-3-25-17(20-10-21-25)11(2)22-16-13-8-19-9-14(13)23-15(24-16)12-4-6-18-7-5-12/h4-7,10-11,19H,3,8-9H2,1-2H3,(H,22,23,24)
InChIKeyYPJJFUUAXLNYPL-UHFFFAOYSA-N
XLogP1.93
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 56882046) is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is CCn1ncnc1C(C)Nc1nc(-c2ccncc2)nc2c1CNC2.
What is the InChIKey of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YPJJFUUAXLNYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8/c1-3-25-17(20-10-21-25)11(2)22-16-13-8-19-9-14(13)23-15(24-16)12-4-6-18-7-5-12/h4-7,10-11,19H,3,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 336.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56882046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).