2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C116H124F2N44O5S11 — CID 157175588

About 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 157175588) has the molecular formula C116H124F2N44O5S11 and a molecular weight of 2605.30 g/mol. Its IUPAC name is 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 157175588
• Molecular Formula: C116H124F2N44O5S11
• Molecular Weight: 2605.30 g/mol
• Exact Mass: 2602.77
• IUPAC Name: 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: C=C(Cn1cccn1)C(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)CCC#CCSc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(C(=O)c4c(F)ccnc4F)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1
• InChI: InChI=1S/C25H30N10OS2.C24H25F2N9OS2.C24H22N8OS2.C22H24N10OS3.C21H23N7OS2/c1-18(17-35-7-3-6-28-35)23(36)34-8-4-19(5-9-34)37-25-30-21(29-24-27-16-20(15-26)38-24)14-22(31-25)33-12-10-32(2)11-13-33;1-33-8-10-34(11-9-33)19-12-18(30-23-29-14-16(13-27)38-23)31-24(32-19)37-15-3-6-35(7-4-15)22(36)20-17(25)2-5-28-21(20)26;1-31-8-10-32(11-9-31)20-12-19(28-22-27-14-18(13-25)35-22)29-23(30-20)34-17-4-2-16(3-5-17)21(33)24(15-26)6-7-24;1-30-6-8-31(9-7-30)18-10-17(26-21-25-13-15(11-23)35-21)27-22(28-18)34-14-2-4-32(5-3-14)20-16(12-24)19(33)29-36-20;1-3-16(29)7-5-4-6-12-30-21-25-18(24-20-23-15-17(14-22)31-20)13-19(26-21)28-10-8-27(2)9-11-28/h3,6-7,14,16,19H,1,4-5,8-13,17H2,2H3,(H,27,29,30,31);2,5,12,14-15H,3-4,6-11H2,1H3,(H,29,30,31,32);2-5,12,14H,6-11H2,1H3,(H,27,28,29,30);10,13-14H,2-9H2,1H3,(H,29,33)(H,25,26,27,28);3,13,15H,1,5,7-12H2,2H3,(H,23,24,25,26)
• InChIKey: ANYQIWFNASUBFR-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 594.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 57
• Rotatable Bonds: 35
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.30
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 157175588) is 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=C(Cn1cccn1)C(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)CCC#CCSc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(C(=O)c4c(F)ccnc4F)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1.

What is the InChIKey of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is ANYQIWFNASUBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10OS2.C24H25F2N9OS2.C24H22N8OS2.C22H24N10OS3.C21H23N7OS2/c1-18(17-35-7-3-6-28-35)23(36)34-8-4-19(5-9-34)37-25-30-21(29-24-27-16-20(15-26)38-24)14-22(31-25)33-12-10-32(2)11-13-33;1-33-8-10-34(11-9-33)19-12-18(30-23-29-14-16(13-27)38-23)31-24(32-19)37-15-3-6-35(7-4-15)22(36)20-17(25)2-5-28-21(20)26;1-31-8-10-32(11-9-31)20-12-19(28-22-27-14-18(13-25)35-22)29-23(30-20)34-17-4-2-16(3-5-17)21(33)24(15-26)6-7-24;1-30-6-8-31(9-7-30)18-10-17(26-21-25-13-15(11-23)35-21)27-22(28-18)34-14-2-4-32(5-3-14)20-16(12-24)19(33)29-36-20;1-3-16(29)7-5-4-6-12-30-21-25-18(24-20-23-15-17(14-22)31-20)13-19(26-21)28-10-8-27(2)9-11-28/h3,6-7,14,16,19H,1,4-5,8-13,17H2,2H3,(H,27,29,30,31);2,5,12,14-15H,3-4,6-11H2,1H3,(H,29,30,31,32);2-5,12,14H,6-11H2,1H3,(H,27,28,29,30);10,13-14H,2-9H2,1H3,(H,29,33)(H,25,26,27,28);3,13,15H,1,5,7-12H2,2H3,(H,23,24,25,26).

What are the key properties of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2605.30 g/mol, XLogP of 15.76, 35 rotatable bonds, 6 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile;2-[[2-[1-(2,4-difluoropyridine-3-carbonyl)piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(6-oxooct-7-en-2-ynylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157175588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).