4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

C25H35ClFN5O3S — CID 50907643

About 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (PubChem CID 50907643) has the molecular formula C25H35ClFN5O3S and a molecular weight of 540.11 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
• PubChem CID: 50907643
• Molecular Formula: C25H35ClFN5O3S
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.21
• IUPAC Name: 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
• SMILES: CS(=O)(=O)CCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C25H35ClFN5O3S/c1-36(33,34)13-10-28-18-2-4-19(5-3-18)31-24-14-20(21(26)16-29-24)23-7-6-22(27)25(32-23)30-15-17-8-11-35-12-9-17/h6-7,14,16-19,28H,2-5,8-13,15H2,1H3,(H,29,31)(H,30,32)
• InChIKey: SAHSRLUXNDQZSH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (CID 50907643) is 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is CS(=O)(=O)CCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?

The InChIKey is SAHSRLUXNDQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClFN5O3S/c1-36(33,34)13-10-28-18-2-4-19(5-3-18)31-24-14-20(21(26)16-29-24)23-7-6-22(27)25(32-23)30-15-17-8-11-35-12-9-17/h6-7,14,16-19,28H,2-5,8-13,15H2,1H3,(H,29,31)(H,30,32).

What are the key properties of 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?

4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine has a molecular weight of 540.11 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50907643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).