2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C26H28N8 — CID 167532353

IUPAC2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC(C)(N)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H28N8/c1-18-4-3-5-21(30-18)25-29-13-11-23(33-25)31-22-10-12-28-24(32-22)14-19-6-8-20(9-7-19)15-34-16-26(2,27)17-34/h3-13H,14-17,27H2,1-2H3,(H,28,29,31,32,33)
InChIKeyADJUDUDTQQLBBP-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.50
Rot. Bonds7

About 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167532353) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167532353
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC(C)(N)C5)cc4)n3)n2)n1
InChIInChI=1S/C26H28N8/c1-18-4-3-5-21(30-18)25-29-13-11-23(33-25)31-22-10-12-28-24(32-22)14-19-6-8-20(9-7-19)15-34-16-26(2,27)17-34/h3-13H,14-17,27H2,1-2H3,(H,28,29,31,32,33)
InChIKeyADJUDUDTQQLBBP-UHFFFAOYSA-N
XLogP3.50
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167532353) is 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC(C)(N)C5)cc4)n3)n2)n1.
What is the InChIKey of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is ADJUDUDTQQLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-18-4-3-5-21(30-18)25-29-13-11-23(33-25)31-22-10-12-28-24(32-22)14-19-6-8-20(9-7-19)15-34-16-26(2,27)17-34/h3-13H,14-17,27H2,1-2H3,(H,28,29,31,32,33).
What are the key properties of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 452.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).