2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

C110H131N29O11S6 — CID 160714680

About 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 160714680) has the molecular formula C110H131N29O11S6 and a molecular weight of 2227.85 g/mol. Its IUPAC name is 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 160714680
• Molecular Formula: C110H131N29O11S6
• Molecular Weight: 2227.85 g/mol
• Exact Mass: 2225.89
• IUPAC Name: 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C#CC(=O)N1CCC(Oc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)CC1.C=CC(=O)CCCSc1cc(N2CCOCC2)cc(Nc2cc(C)[nH]n2)n1.C=CC(=O)N1CCC(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)CC1.CC(C)=CC(=O)c1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.CN(C)C/C=C/C(=O)N1CCC(Cc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)CC1
• InChI: InChI=1S/C25H33N7O2S.C24H23N5O2S2.C21H22N6O3S.C21H28N6O2S.C19H25N5O2S/c1-30(2)7-3-4-24(33)32-8-5-19(6-9-32)14-20-15-21(31-10-12-34-13-11-31)16-23(28-20)29-25-27-18-22(17-26)35-25;1-16(2)11-21(30)17-3-5-19(6-4-17)32-23-13-18(29-7-9-31-10-8-29)12-22(27-23)28-24-26-15-20(14-25)33-24;1-2-20(28)27-5-3-16(4-6-27)30-19-12-15(26-7-9-29-10-8-26)11-18(24-19)25-21-23-14-17(13-22)31-21;1-3-21(28)27-6-4-17(5-7-27)30-20-14-16(26-8-10-29-11-9-26)13-18(23-20)22-19-12-15(2)24-25-19;1-3-16(25)5-4-10-27-19-13-15(24-6-8-26-9-7-24)12-17(21-19)20-18-11-14(2)22-23-18/h3-4,15-16,18-19H,5-14H2,1-2H3,(H,27,28,29);3-6,11-13,15H,7-10H2,1-2H3,(H,26,27,28);1,11-12,14,16H,3-10H2,(H,23,24,25);3,12-14,17H,1,4-11H2,2H3,(H2,22,23,24,25);3,11-13H,1,4-10H2,2H3,(H2,20,21,22,23)/b4-3+
• InChIKey: RSHWSITTYHQRNF-PLJHVDPMSA-N
• XLogP: 16.46
• TPSA: 461.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.85
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 160714680) is 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is C#CC(=O)N1CCC(Oc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)CC1.C=CC(=O)CCCSc1cc(N2CCOCC2)cc(Nc2cc(C)[nH]n2)n1.C=CC(=O)N1CCC(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)CC1.CC(C)=CC(=O)c1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.CN(C)C/C=C/C(=O)N1CCC(Cc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)CC1.

What is the InChIKey of 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is RSHWSITTYHQRNF-PLJHVDPMSA-N. The full InChI is InChI=1S/C25H33N7O2S.C24H23N5O2S2.C21H22N6O3S.C21H28N6O2S.C19H25N5O2S/c1-30(2)7-3-4-24(33)32-8-5-19(6-9-32)14-20-15-21(31-10-12-34-13-11-31)16-23(28-20)29-25-27-18-22(17-26)35-25;1-16(2)11-21(30)17-3-5-19(6-4-17)32-23-13-18(29-7-9-31-10-8-29)12-22(27-23)28-24-26-15-20(14-25)33-24;1-2-20(28)27-5-3-16(4-6-27)30-19-12-15(26-7-9-29-10-8-26)11-18(24-19)25-21-23-14-17(13-22)31-21;1-3-21(28)27-6-4-17(5-7-27)30-20-14-16(26-8-10-29-11-9-26)13-18(23-20)22-19-12-15(2)24-25-19;1-3-16(25)5-4-10-27-19-13-15(24-6-8-26-9-7-24)12-17(21-19)20-18-11-14(2)22-23-18/h3-4,15-16,18-19H,5-14H2,1-2H3,(H,27,28,29);3-6,11-13,15H,7-10H2,1-2H3,(H,26,27,28);1,11-12,14,16H,3-10H2,(H,23,24,25);3,12-14,17H,1,4-11H2,2H3,(H2,22,23,24,25);3,11-13H,1,4-10H2,2H3,(H2,20,21,22,23)/b4-3+;;;;.

What are the key properties of 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2227.85 g/mol, XLogP of 16.46, 35 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 160714680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).