4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol

C26H37ClN6O2 — CID 157049125

About 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol

4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol (PubChem CID 157049125) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol.

Molecular Properties

• Compound Name: 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol
• PubChem CID: 157049125
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol
• SMILES: C[C@H](CO)NC1CCCCC1.N#CC1(CNc2cccc(-c3cc(N)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C17H18ClN5O.C9H19NO/c18-13-9-21-15(20)8-12(13)14-2-1-3-16(23-14)22-11-17(10-19)4-6-24-7-5-17;1-8(7-11)10-9-5-3-2-4-6-9/h1-3,8-9H,4-7,11H2,(H2,20,21)(H,22,23);8-11H,2-7H2,1H3/t;8-/m.1/s1
• InChIKey: MSEPIXGDLVOWJA-NIFFTEIASA-N
• XLogP: 4.40
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol?

The IUPAC name of 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol (CID 157049125) is 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol.

What is the SMILES notation for 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol?

The canonical SMILES for 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol is C[C@H](CO)NC1CCCCC1.N#CC1(CNc2cccc(-c3cc(N)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol?

The InChIKey is MSEPIXGDLVOWJA-NIFFTEIASA-N. The full InChI is InChI=1S/C17H18ClN5O.C9H19NO/c18-13-9-21-15(20)8-12(13)14-2-1-3-16(23-14)22-11-17(10-19)4-6-24-7-5-17;1-8(7-11)10-9-5-3-2-4-6-9/h1-3,8-9H,4-7,11H2,(H2,20,21)(H,22,23);8-11H,2-7H2,1H3/t;8-/m.1/s1.

What are the key properties of 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol?

4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol has a molecular weight of 501.08 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol is sourced from PubChem (CID 157049125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).