2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide

C28H41ClN8O2 — CID 137284594

About 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide

2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide (PubChem CID 137284594) has the molecular formula C28H41ClN8O2 and a molecular weight of 557.14 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
• PubChem CID: 137284594
• Molecular Formula: C28H41ClN8O2
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.30
• IUPAC Name: 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
• SMILES: Nc1nn2c(c1C(=O)Nc1cnccc1N1CCN(C3COC3)CC1)NCC(Cl)C21CCCCCCCCC1
• InChI: InChI=1S/C28H41ClN8O2/c29-23-17-32-26-24(25(30)34-37(26)28(23)9-6-4-2-1-3-5-7-10-28)27(38)33-21-16-31-11-8-22(21)36-14-12-35(13-15-36)20-18-39-19-20/h8,11,16,20,23,32H,1-7,9-10,12-15,17-19H2,(H2,30,34)(H,33,38)
• InChIKey: PGODDLZKKPCKFG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The IUPAC name of 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide (CID 137284594) is 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide.

What is the SMILES notation for 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The canonical SMILES for 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide is Nc1nn2c(c1C(=O)Nc1cnccc1N1CCN(C3COC3)CC1)NCC(Cl)C21CCCCCCCCC1.

What is the InChIKey of 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

The InChIKey is PGODDLZKKPCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN8O2/c29-23-17-32-26-24(25(30)34-37(26)28(23)9-6-4-2-1-3-5-7-10-28)27(38)33-21-16-31-11-8-22(21)36-14-12-35(13-15-36)20-18-39-19-20/h8,11,16,20,23,32H,1-7,9-10,12-15,17-19H2,(H2,30,34)(H,33,38).

What are the key properties of 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide?

2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide has a molecular weight of 557.14 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide is sourced from PubChem (CID 137284594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).