5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide

C34H41N7O3 — CID 168736416

About 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide

5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide (PubChem CID 168736416) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
• PubChem CID: 168736416
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
• SMILES: CC[C@H](CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(C)c(C(=O)N(C)CCCO)c3)c2n1
• InChI: InChI=1S/C34H41N7O3/c1-6-25(21-43)29-19-30(36-20-24-9-7-10-27(17-24)32-35-13-15-39(32)4)41-33(37-29)31(23(3)38-41)26-12-11-22(2)28(18-26)34(44)40(5)14-8-16-42/h7,9-13,15,17-19,25,36,42-43H,6,8,14,16,20-21H2,1-5H3/t25-/m1/s1
• InChIKey: RELXCTSOXOMOFQ-RUZDIDTESA-N
• XLogP: 4.97
• TPSA: 120.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?

The IUPAC name of 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide (CID 168736416) is 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide.

What is the SMILES notation for 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?

The canonical SMILES for 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide is CC[C@H](CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(C)c(C(=O)N(C)CCCO)c3)c2n1.

What is the InChIKey of 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?

The InChIKey is RELXCTSOXOMOFQ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H41N7O3/c1-6-25(21-43)29-19-30(36-20-24-9-7-10-27(17-24)32-35-13-15-39(32)4)41-33(37-29)31(23(3)38-41)26-12-11-22(2)28(18-26)34(44)40(5)14-8-16-42/h7,9-13,15,17-19,25,36,42-43H,6,8,14,16,20-21H2,1-5H3/t25-/m1/s1.

What are the key properties of 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?

5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide has a molecular weight of 595.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 168736416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).