4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile

C27H36ClFN6O2 — CID 77327463

About 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 77327463) has the molecular formula C27H36ClFN6O2 and a molecular weight of 531.08 g/mol. Its IUPAC name is 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 77327463
• Molecular Formula: C27H36ClFN6O2
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: COCC(C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C#N)CCOCC4)c3)c(Cl)cn2)CC1
• InChI: InChI=1S/C27H36ClFN6O2/c1-18(15-36-2)34-20-3-5-21(6-4-20)35-25-12-22(23(28)14-31-25)19-11-24(26(29)32-13-19)33-17-27(16-30)7-9-37-10-8-27/h11-14,18,20-21,33-34H,3-10,15,17H2,1-2H3,(H,31,35)
• InChIKey: JYMPURGZYWSUFV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 104.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 77327463) is 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is COCC(C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C#N)CCOCC4)c3)c(Cl)cn2)CC1.

What is the InChIKey of 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is JYMPURGZYWSUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN6O2/c1-18(15-36-2)34-20-3-5-21(6-4-20)35-25-12-22(23(28)14-31-25)19-11-24(26(29)32-13-19)33-17-27(16-30)7-9-37-10-8-27/h11-14,18,20-21,33-34H,3-10,15,17H2,1-2H3,(H,31,35).

What are the key properties of 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 531.08 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 77327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).