N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

C31H41N7O3 — CID 118333067

About N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide

N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 118333067) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
• PubChem CID: 118333067
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
• SMILES: C=C(NC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(C)ccc4NC(C)=O)nn3cc2C)C1)OC(C)(C)C
• InChI: InChI=1S/C31H41N7O3/c1-19-11-12-25(32-21(3)39)24(14-19)30(40)37-13-9-8-10-27(37)26-15-28-34-29(20(2)16-38(28)35-26)36-17-23(18-36)33-22(4)41-31(5,6)7/h11-12,14-16,23,27,33H,4,8-10,13,17-18H2,1-3,5-7H3,(H,32,39)/t27-/m0/s1
• InChIKey: JXRVYOQMIIPDAA-MHZLTWQESA-N
• XLogP: 4.74
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The IUPAC name of N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide (CID 118333067) is N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The canonical SMILES for N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is C=C(NC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(C)ccc4NC(C)=O)nn3cc2C)C1)OC(C)(C)C.

What is the InChIKey of N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

The InChIKey is JXRVYOQMIIPDAA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H41N7O3/c1-19-11-12-25(32-21(3)39)24(14-19)30(40)37-13-9-8-10-27(37)26-15-28-34-29(20(2)16-38(28)35-26)36-17-23(18-36)33-22(4)41-31(5,6)7/h11-12,14-16,23,27,33H,4,8-10,13,17-18H2,1-3,5-7H3,(H,32,39)/t27-/m0/s1.

What are the key properties of N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide?

N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 559.72 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 118333067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).