2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate

C19H23ClN8O3S — CID 164570697

About 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate

2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate (PubChem CID 164570697) has the molecular formula C19H23ClN8O3S and a molecular weight of 478.97 g/mol. Its IUPAC name is 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate
• PubChem CID: 164570697
• Molecular Formula: C19H23ClN8O3S
• Molecular Weight: 478.97 g/mol
• Exact Mass: 478.13
• IUPAC Name: 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate
• SMILES: Cc1nn2c(N)c(C#N)c(NCCc3ccn(C4(CCOS(C)(=O)=O)CC4)n3)nc2c1Cl
• InChI: InChI=1S/C19H23ClN8O3S/c1-12-15(20)18-24-17(14(11-21)16(22)28(18)25-12)23-8-3-13-4-9-27(26-13)19(5-6-19)7-10-31-32(2,29)30/h4,9H,3,5-8,10,22H2,1-2H3,(H,23,24)
• InChIKey: DOUZBUBFCDIRFY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 153.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.97
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate?

The IUPAC name of 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate (CID 164570697) is 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate.

What is the SMILES notation for 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate?

The canonical SMILES for 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate is Cc1nn2c(N)c(C#N)c(NCCc3ccn(C4(CCOS(C)(=O)=O)CC4)n3)nc2c1Cl.

What is the InChIKey of 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate?

The InChIKey is DOUZBUBFCDIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O3S/c1-12-15(20)18-24-17(14(11-21)16(22)28(18)25-12)23-8-3-13-4-9-27(26-13)19(5-6-19)7-10-31-32(2,29)30/h4,9H,3,5-8,10,22H2,1-2H3,(H,23,24).

What are the key properties of 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate?

2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate has a molecular weight of 478.97 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-[(7-amino-3-chloro-6-cyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl methanesulfonate is sourced from PubChem (CID 164570697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).