[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone

C25H26ClN5O — CID 87422658

IUPAC[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone
SMILESCc1ccc(-c2cnccn2)c(C(=O)N2CCC3(CC3)CC2CNc2cccc(Cl)n2)c1
InChIInChI=1S/C25H26ClN5O/c1-17-5-6-19(21-16-27-10-11-28-21)20(13-17)24(32)31-12-9-25(7-8-25)14-18(31)15-29-23-4-2-3-22(26)30-23/h2-6,10-11,13,16,18H,7-9,12,14-15H2,1H3,(H,29,30)
InChIKeyDCASKLTWDIACKP-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.00
Rot. Bonds5

About [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone

[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone (PubChem CID 87422658) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone
PubChem CID87422658
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone
SMILESCc1ccc(-c2cnccn2)c(C(=O)N2CCC3(CC3)CC2CNc2cccc(Cl)n2)c1
InChIInChI=1S/C25H26ClN5O/c1-17-5-6-19(21-16-27-10-11-28-21)20(13-17)24(32)31-12-9-25(7-8-25)14-18(31)15-29-23-4-2-3-22(26)30-23/h2-6,10-11,13,16,18H,7-9,12,14-15H2,1H3,(H,29,30)
InChIKeyDCASKLTWDIACKP-UHFFFAOYSA-N
XLogP5.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone?
The IUPAC name of [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone (CID 87422658) is [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone.
What is the SMILES notation for [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone?
The canonical SMILES for [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone is Cc1ccc(-c2cnccn2)c(C(=O)N2CCC3(CC3)CC2CNc2cccc(Cl)n2)c1.
What is the InChIKey of [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone?
The InChIKey is DCASKLTWDIACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17-5-6-19(21-16-27-10-11-28-21)20(13-17)24(32)31-12-9-25(7-8-25)14-18(31)15-29-23-4-2-3-22(26)30-23/h2-6,10-11,13,16,18H,7-9,12,14-15H2,1H3,(H,29,30).
What are the key properties of [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone?
[7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone has a molecular weight of 447.97 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(6-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(5-methyl-2-pyrazin-2-ylphenyl)methanone is sourced from PubChem (CID 87422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).