3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine

C29H30Cl2N6O3 — CID 165014923

About 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine

3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 165014923) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine
• PubChem CID: 165014923
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Cc3ccc(OCC4CN(C)C4)cc3N)ncn2)c1Cl
• InChI: InChI=1S/C29H30Cl2N6O3/c1-37-13-17(14-37)15-40-20-7-6-18(22(32)11-20)9-19-10-23(35-16-34-19)21-5-4-8-33-29(21)36-28-26(30)24(38-2)12-25(39-3)27(28)31/h4-8,10-12,16-17H,9,13-15,32H2,1-3H3,(H,33,36)
• InChIKey: MDQCBQMYVDZCON-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 107.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine?

The IUPAC name of 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine (CID 165014923) is 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine.

What is the SMILES notation for 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine?

The canonical SMILES for 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Cc3ccc(OCC4CN(C)C4)cc3N)ncn2)c1Cl.

What is the InChIKey of 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine?

The InChIKey is MDQCBQMYVDZCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-37-13-17(14-37)15-40-20-7-6-18(22(32)11-20)9-19-10-23(35-16-34-19)21-5-4-8-33-29(21)36-28-26(30)24(38-2)12-25(39-3)27(28)31/h4-8,10-12,16-17H,9,13-15,32H2,1-3H3,(H,33,36).

What are the key properties of 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine?

3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 581.50 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-amino-4-[(1-methylazetidin-3-yl)methoxy]phenyl]methyl]pyrimidin-4-yl]-N-(2,6-dichloro-3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 165014923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).