N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine

C31H39F3N8O — CID 146327477

About N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine

N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine (PubChem CID 146327477) has the molecular formula C31H39F3N8O and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine
• PubChem CID: 146327477
• Molecular Formula: C31H39F3N8O
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.32
• IUPAC Name: N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(CN3CCO[C@](C)(CCNCC(F)F)C3)cn2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
• InChI: InChI=1S/C31H39F3N8O/c1-19(2)42-21(4)38-29-24(32)12-23(13-25(29)42)28-20(3)14-37-30(40-28)39-27-7-6-22(15-36-27)17-41-10-11-43-31(5,18-41)8-9-35-16-26(33)34/h6-7,12-15,19,26,35H,8-11,16-18H2,1-5H3,(H,36,37,39,40)/t31-/m1/s1
• InChIKey: IKHHFCXZUWZWLD-WJOKGBTCSA-N
• XLogP: 5.80
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?

The IUPAC name of N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine (CID 146327477) is N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine.

What is the SMILES notation for N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?

The canonical SMILES for N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCO[C@](C)(CCNCC(F)F)C3)cn2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1.

What is the InChIKey of N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?

The InChIKey is IKHHFCXZUWZWLD-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H39F3N8O/c1-19(2)42-21(4)38-29-24(32)12-23(13-25(29)42)28-20(3)14-37-30(40-28)39-27-7-6-22(15-36-27)17-41-10-11-43-31(5,18-41)8-9-35-16-26(33)34/h6-7,12-15,19,26,35H,8-11,16-18H2,1-5H3,(H,36,37,39,40)/t31-/m1/s1.

What are the key properties of N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?

N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine has a molecular weight of 596.70 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2R)-2-[2-(2,2-difluoroethylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 146327477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).