6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

C24H31FN6O3 — CID 144624971

About 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 144624971) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 144624971
• Molecular Formula: C24H31FN6O3
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.24
• IUPAC Name: 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: C=Cc1nc(Nc2cc(NC3CCOCC3)c(C(=O)NCC(F)C(C)(C)O)cn2)ccc1N=C
• InChI: InChI=1S/C24H31FN6O3/c1-5-17-18(26-4)6-7-21(30-17)31-22-12-19(29-15-8-10-34-11-9-15)16(13-27-22)23(32)28-14-20(25)24(2,3)33/h5-7,12-13,15,20,33H,1,4,8-11,14H2,2-3H3,(H,28,32)(H2,27,29,30,31)
• InChIKey: OPHOTMXWOPFRMX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 120.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 144624971) is 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is C=Cc1nc(Nc2cc(NC3CCOCC3)c(C(=O)NCC(F)C(C)(C)O)cn2)ccc1N=C.

What is the InChIKey of 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

The InChIKey is OPHOTMXWOPFRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-5-17-18(26-4)6-7-21(30-17)31-22-12-19(29-15-8-10-34-11-9-15)16(13-27-22)23(32)28-14-20(25)24(2,3)33/h5-7,12-13,15,20,33H,1,4,8-11,14H2,2-3H3,(H,28,32)(H2,27,29,30,31).

What are the key properties of 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?

6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-ethenyl-5-(methylideneamino)-2-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 144624971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).