1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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

C73H77FN20O8S2 — CID 162216271

About 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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

1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 162216271) has the molecular formula C73H77FN20O8S2 and a molecular weight of 1445.68 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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: 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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: 162216271
• Molecular Formula: C73H77FN20O8S2
• Molecular Weight: 1445.68 g/mol
• Exact Mass: 1444.57
• IUPAC Name: 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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.Cc1cc(C)n(C(=O)CCCCCCc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)n1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(COCc3ccc(C(=O)c4cccnc4F)o3)n2)s1
• InChI: InChI=1S/C25H21FN6O4S.C25H35N7O2.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;1-18-15-24(29-28-18)27-23-17-22(31-10-12-34-13-11-31)16-21(26-23)8-6-4-5-7-9-25(33)32-20(3)14-19(2)30-32;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);14-17H,4-13H2,1-3H3,(H2,26,27,28,29);2-4,9-11,13H,1,5-8,14H2,(H,28,29)(H,25,26,27)
• InChIKey: ZTMUXPNNDCGIKJ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 339.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.68
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 162216271) is 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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.Cc1cc(C)n(C(=O)CCCCCCc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)n1.N#Cc1cnc(Nc2cc(N3CCOCC3)cc(COCc3ccc(C(=O)c4cccnc4F)o3)n2)s1.

What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 ZTMUXPNNDCGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4S.C25H35N7O2.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;1-18-15-24(29-28-18)27-23-17-22(31-10-12-34-13-11-31)16-21(26-23)8-6-4-5-7-9-25(33)32-20(3)14-19(2)30-32;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);14-17H,4-13H2,1-3H3,(H2,26,27,28,29);2-4,9-11,13H,1,5-8,14H2,(H,28,29)(H,25,26,27).

What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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?

1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 1445.68 g/mol, XLogP of 12.49, 26 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylpyrazol-1-yl)-7-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]heptan-1-one;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 162216271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).