6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C30H42F2N6O — CID 176712355

About 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712355) has the molecular formula C30H42F2N6O and a molecular weight of 540.70 g/mol. Its IUPAC name is 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176712355
• Molecular Formula: C30H42F2N6O
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.34
• IUPAC Name: 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N2CC(F)C2)c1COC
• InChI: InChI=1S/C22H28FN5O.C8H14FN/c1-4-6-14-7-8-19(25)17(10-24)16(14)9-20-18(13-29-3)22(27-21(5-2)26-20)28-11-15(23)12-28;1-8-3-2-4-10(8)6-7(9)5-8/h7-8,15H,4-6,9,11-13,25H2,1-3H3;7H,2-6H2,1H3
• InChIKey: LIRQRQWAGDCZKQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712355) is 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N2CC(F)C2)c1COC.

What is the InChIKey of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is LIRQRQWAGDCZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O.C8H14FN/c1-4-6-14-7-8-19(25)17(10-24)16(14)9-20-18(13-29-3)22(27-21(5-2)26-20)28-11-15(23)12-28;1-8-3-2-4-10(8)6-7(9)5-8/h7-8,15H,4-6,9,11-13,25H2,1-3H3;7H,2-6H2,1H3.

What are the key properties of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 540.70 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).