2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine

C12H19N5 — CID 114220875

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine
SMILESNc1ccnc(CN2CCCC3CNCC32)n1
InChIInChI=1S/C12H19N5/c13-11-3-4-15-12(16-11)8-17-5-1-2-9-6-14-7-10(9)17/h3-4,9-10,14H,1-2,5-8H2,(H2,13,15,16)
InChIKeyQALDSOJHNPWIHH-UHFFFAOYSA-N
MW233.32 g/mol
LogP0.24
Rot. Bonds2

About 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine (PubChem CID 114220875) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine
PubChem CID114220875
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine
SMILESNc1ccnc(CN2CCCC3CNCC32)n1
InChIInChI=1S/C12H19N5/c13-11-3-4-15-12(16-11)8-17-5-1-2-9-6-14-7-10(9)17/h3-4,9-10,14H,1-2,5-8H2,(H2,13,15,16)
InChIKeyQALDSOJHNPWIHH-UHFFFAOYSA-N
XLogP0.24
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine (CID 114220875) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine is Nc1ccnc(CN2CCCC3CNCC32)n1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine?
The InChIKey is QALDSOJHNPWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c13-11-3-4-15-12(16-11)8-17-5-1-2-9-6-14-7-10(9)17/h3-4,9-10,14H,1-2,5-8H2,(H2,13,15,16).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine has a molecular weight of 233.32 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 114220875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).