4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one

C29H37ClF2N4O3 — CID 157351755

About 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one (PubChem CID 157351755) has the molecular formula C29H37ClF2N4O3 and a molecular weight of 563.09 g/mol. Its IUPAC name is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 157351755
• Molecular Formula: C29H37ClF2N4O3
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CCC(F)(F)CC4)C3)n2)c1
• InChI: InChI=1S/C29H37ClF2N4O3/c1-5-6-20(38)14-39-21-7-8-23(30)22(13-21)26-34-25(24(18(3)33)19(4)37)17(2)27(35-26)36-15-28(16-36)9-11-29(31,32)12-10-28/h7-8,13,20,38H,5-6,9-12,14-16,33H2,1-4H3/t20-/m1/s1
• InChIKey: GONQLFAFLGECBP-HXUWFJFHSA-N
• XLogP: 5.94
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one (CID 157351755) is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one.

What is the SMILES notation for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The canonical SMILES for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CCC(F)(F)CC4)C3)n2)c1.

What is the InChIKey of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is GONQLFAFLGECBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37ClF2N4O3/c1-5-6-20(38)14-39-21-7-8-23(30)22(13-21)26-34-25(24(18(3)33)19(4)37)17(2)27(35-26)36-15-28(16-36)9-11-29(31,32)12-10-28/h7-8,13,20,38H,5-6,9-12,14-16,33H2,1-4H3/t20-/m1/s1.

What are the key properties of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 563.09 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(7,7-difluoro-2-azaspiro[3.5]nonan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 157351755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).