2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide

C31H34ClN7O3 — CID 139331699

About 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide

2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide (PubChem CID 139331699) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide
• PubChem CID: 139331699
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide
• SMILES: Cc1cc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(C)O)nc23)cc(C(=O)NCCCO)c1Cl
• InChI: InChI=1S/C31H34ClN7O3/c1-18-13-23(15-24(28(18)32)31(42)34-9-6-12-40)27-19(2)37-39-26(16-25(20(3)41)36-30(27)39)35-17-21-7-5-8-22(14-21)29-33-10-11-38(29)4/h5,7-8,10-11,13-16,20,35,40-41H,6,9,12,17H2,1-4H3,(H,34,42)
• InChIKey: AOFBXSFPWUPTRL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 129.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
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 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide?

The IUPAC name of 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide (CID 139331699) is 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide.

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

The canonical SMILES for 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide is Cc1cc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(C)O)nc23)cc(C(=O)NCCCO)c1Cl.

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

The InChIKey is AOFBXSFPWUPTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-18-13-23(15-24(28(18)32)31(42)34-9-6-12-40)27-19(2)37-39-26(16-25(20(3)41)36-30(27)39)35-17-21-7-5-8-22(14-21)29-33-10-11-38(29)4/h5,7-8,10-11,13-16,20,35,40-41H,6,9,12,17H2,1-4H3,(H,34,42).

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

2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide has a molecular weight of 588.11 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide is sourced from PubChem (CID 139331699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).