4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C26H34ClFN6O — CID 66937119

About 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66937119) has the molecular formula C26H34ClFN6O and a molecular weight of 501.00 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 66937119
• Molecular Formula: C26H34ClFN6O
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.25
• IUPAC Name: 4-[[[6-[5-chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: CCCNC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=C(C=C3)F)NCC4(CCOCC4)C#N)Cl
• InChI: InChI=1S/C26H34ClFN6O/c1-2-11-30-18-3-5-19(6-4-18)33-24-14-20(21(27)15-31-24)23-8-7-22(28)25(34-23)32-17-26(16-29)9-12-35-13-10-26/h7-8,14-15,18-19,30H,2-6,9-13,17H2,1H3,(H,31,33)(H,32,34)
• InChIKey: DXWKCBDYFCIUGT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: 693

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66937119) is 4-[[[6-[5-chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CCCNC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=C(C=C3)F)NCC4(CCOCC4)C#N)Cl.

What is the InChIKey of 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is DXWKCBDYFCIUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN6O/c1-2-11-30-18-3-5-19(6-4-18)33-24-14-20(21(27)15-31-24)23-8-7-22(28)25(34-23)32-17-26(16-29)9-12-35-13-10-26/h7-8,14-15,18-19,30H,2-6,9-13,17H2,1H3,(H,31,33)(H,32,34).

What are the key properties of 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 501.00 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-Chloro-2-[[4-(propylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66937119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).