(3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C24H28ClN7O — CID 123595533

About (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 123595533) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 123595533
• Molecular Formula: C24H28ClN7O
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.20
• IUPAC Name: (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: C=NCC1CCN(c2nc3cc(C4CCCCN4C(=O)c4ncccc4Cl)nn3cc2C)C1
• InChI: InChI=1S/C24H28ClN7O/c1-16-14-32-21(28-23(16)30-11-8-17(15-30)13-26-2)12-19(29-32)20-7-3-4-10-31(20)24(33)22-18(25)6-5-9-27-22/h5-6,9,12,14,17,20H,2-4,7-8,10-11,13,15H2,1H3
• InChIKey: YMSQABHFIPYVTP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 78.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 123595533) is (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is C=NCC1CCN(c2nc3cc(C4CCCCN4C(=O)c4ncccc4Cl)nn3cc2C)C1.

What is the InChIKey of (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is YMSQABHFIPYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-16-14-32-21(28-23(16)30-11-8-17(15-30)13-26-2)12-19(29-32)20-7-3-4-10-31(20)24(33)22-18(25)6-5-9-27-22/h5-6,9,12,14,17,20H,2-4,7-8,10-11,13,15H2,1H3.

What are the key properties of (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 465.99 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-2-pyridinyl)-[2-[6-methyl-5-[3-[(methylideneamino)methyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 123595533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).