2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

C48H42FN13O6S2 — CID 159009914

About 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 159009914) has the molecular formula C48H42FN13O6S2 and a molecular weight of 980.08 g/mol. Its IUPAC name is 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 159009914
• Molecular Formula: C48H42FN13O6S2
• Molecular Weight: 980.08 g/mol
• Exact Mass: 979.28
• IUPAC Name: 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C=Cc1n[nH]c2ccc(OCc3cc(N4CCOCC4)cc(Nc4ncc(C#N)s4)n3)cc12.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(COCc3ccc(C(=O)c4cccnc4F)o3)n2)s1
• InChI: InChI=1S/C25H21FN6O4S.C23H21N7O2S/c26-24-20(2-1-5-28-24)23(33)21-4-3-18(36-21)15-35-14-16-10-17(32-6-8-34-9-7-32)11-22(30-16)31-25-29-13-19(12-27)37-25;1-2-20-19-11-17(3-4-21(19)29-28-20)32-14-15-9-16(30-5-7-31-8-6-30)10-22(26-15)27-23-25-13-18(12-24)33-23/h1-5,10-11,13H,6-9,14-15H2,(H,29,30,31);2-4,9-11,13H,1,5-8,14H2,(H,28,29)(H,25,26,27)
• InChIKey: JSIVYWPGQXDOMZ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 238.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.08
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 159009914) is 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is C=Cc1n[nH]c2ccc(OCc3cc(N4CCOCC4)cc(Nc4ncc(C#N)s4)n3)cc12.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(COCc3ccc(C(=O)c4cccnc4F)o3)n2)s1.

What is the InChIKey of 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is JSIVYWPGQXDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4S.C23H21N7O2S/c26-24-20(2-1-5-28-24)23(33)21-4-3-18(36-21)15-35-14-16-10-17(32-6-8-34-9-7-32)11-22(30-16)31-25-29-13-19(12-27)37-25;1-2-20-19-11-17(3-4-21(19)29-28-20)32-14-15-9-16(30-5-7-31-8-6-30)10-22(26-15)27-23-25-13-18(12-24)33-23/h1-5,10-11,13H,6-9,14-15H2,(H,29,30,31);2-4,9-11,13H,1,5-8,14H2,(H,28,29)(H,25,26,27).

What are the key properties of 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 980.08 g/mol, XLogP of 8.15, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3-ethenyl-1H-indazol-5-yl)oxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[[5-(2-fluoropyridine-3-carbonyl)furan-2-yl]methoxymethyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 159009914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).