2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide

C37H48FN5O2S — CID 143900868

About 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide

2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide (PubChem CID 143900868) has the molecular formula C37H48FN5O2S and a molecular weight of 645.89 g/mol. Its IUPAC name is 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide
• PubChem CID: 143900868
• Molecular Formula: C37H48FN5O2S
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.35
• IUPAC Name: 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide
• SMILES: CC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CN4CC(C)NC(C)C4)cc3CN3CCSCC3)c2)CC1
• InChI: InChI=1S/C37H48FN5O2S/c1-25-7-10-32(11-8-25)41-36(44)35-19-31(38)20-39-37(35)45-33-6-4-5-29(18-33)34-12-9-28(23-43-21-26(2)40-27(3)22-43)17-30(34)24-42-13-15-46-16-14-42/h4-6,9,12,17-20,25-27,32,40H,7-8,10-11,13-16,21-24H2,1-3H3,(H,41,44)
• InChIKey: CVCVOEXIDAJOKR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide?

The IUPAC name of 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide (CID 143900868) is 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide is CC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(CN4CC(C)NC(C)C4)cc3CN3CCSCC3)c2)CC1.

What is the InChIKey of 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide?

The InChIKey is CVCVOEXIDAJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48FN5O2S/c1-25-7-10-32(11-8-25)41-36(44)35-19-31(38)20-39-37(35)45-33-6-4-5-29(18-33)34-12-9-28(23-43-21-26(2)40-27(3)22-43)17-30(34)24-42-13-15-46-16-14-42/h4-6,9,12,17-20,25-27,32,40H,7-8,10-11,13-16,21-24H2,1-3H3,(H,41,44).

What are the key properties of 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide?

2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 645.89 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-(thiomorpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-N-(4-methylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 143900868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).