4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine

C22H29ClFN5O — CID 50907862

About 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50907862) has the molecular formula C22H29ClFN5O and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine
• PubChem CID: 50907862
• Molecular Formula: C22H29ClFN5O
• Molecular Weight: 433.96 g/mol
• Exact Mass: 433.20
• IUPAC Name: 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine
• SMILES: NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(F)cn2)CC1
• InChI: InChI=1S/C22H29ClFN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28)
• InChIKey: GOHIQSAHGXOXKE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.96
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine (CID 50907862) is 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(F)cn2)CC1.

What is the InChIKey of 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine?

The InChIKey is GOHIQSAHGXOXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28).

What are the key properties of 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine?

4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 433.96 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-fluoro-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50907862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).