2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol

C21H24F3N4O2P — CID 166073266

About 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol

2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol (PubChem CID 166073266) has the molecular formula C21H24F3N4O2P and a molecular weight of 452.42 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
• PubChem CID: 166073266
• Molecular Formula: C21H24F3N4O2P
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
• SMILES: Cc1nc(NCc2cccc(C(F)(F)CO)c2F)c2cc(P(C)(=O)C(C)C)ncc2n1
• InChI: InChI=1S/C21H24F3N4O2P/c1-12(2)31(4,30)18-8-15-17(10-25-18)27-13(3)28-20(15)26-9-14-6-5-7-16(19(14)22)21(23,24)11-29/h5-8,10,12,29H,9,11H2,1-4H3,(H,26,27,28)
• InChIKey: HTBOCNPSRSSVRP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?

The IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol (CID 166073266) is 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol.

What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?

The canonical SMILES for 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol is Cc1nc(NCc2cccc(C(F)(F)CO)c2F)c2cc(P(C)(=O)C(C)C)ncc2n1.

What is the InChIKey of 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?

The InChIKey is HTBOCNPSRSSVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N4O2P/c1-12(2)31(4,30)18-8-15-17(10-25-18)27-13(3)28-20(15)26-9-14-6-5-7-16(19(14)22)21(23,24)11-29/h5-8,10,12,29H,9,11H2,1-4H3,(H,26,27,28).

What are the key properties of 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol?

2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol has a molecular weight of 452.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol is sourced from PubChem (CID 166073266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).