1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one

C114H143N33O5S7 — CID 158339326

About 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 158339326) has the molecular formula C114H143N33O5S7 and a molecular weight of 2280.09 g/mol. Its IUPAC name is 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 158339326
• Molecular Formula: C114H143N33O5S7
• Molecular Weight: 2280.09 g/mol
• Exact Mass: 2278.00
• IUPAC Name: 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(NCCN(C)C)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCN(C)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCNCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCSCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3ncc(C)s3)cc(N3CCN(C)CC3)n2)cc1
• InChI: InChI=1S/C24H31N7OS.C23H29N7OS.C23H28N6OS2.C22H29N7OS.C22H26N6OS2/c1-4-19(32)15-18-6-8-20(9-7-18)33-24-26-21(25-22-14-17(2)28-29-22)16-23(27-24)31-11-5-10-30(3)12-13-31;1-3-18(31)14-17-5-7-19(8-6-17)32-23-26-20(25-21-13-16(2)28-29-21)15-22(27-23)30-11-4-9-24-10-12-30;1-4-18(30)13-17-5-7-19(8-6-17)32-23-26-20(25-22-24-15-16(2)31-22)14-21(27-23)29-11-9-28(3)10-12-29;1-5-17(30)13-16-6-8-18(9-7-16)31-22-25-19(23-10-11-29(3)4)14-20(26-22)24-21-12-15(2)27-28-21;1-3-17(29)13-16-4-6-18(7-5-16)31-22-24-19(23-20-12-15(2)26-27-20)14-21(25-22)28-8-10-30-11-9-28/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,25,26,27,28,29);5-8,13,15,24H,3-4,9-12,14H2,1-2H3,(H2,25,26,27,28,29);5-8,14-15H,4,9-13H2,1-3H3,(H,24,25,26,27);6-9,12,14H,5,10-11,13H2,1-4H3,(H3,23,24,25,26,27,28);4-7,12,14H,3,8-11,13H2,1-2H3,(H2,23,24,25,26,27)
• InChIKey: GQYSBVPIKBIBLJ-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 448.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 43
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2280.09
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 158339326) is 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(NCCN(C)C)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCN(C)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCNCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCSCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3ncc(C)s3)cc(N3CCN(C)CC3)n2)cc1.

What is the InChIKey of 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is GQYSBVPIKBIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7OS.C23H29N7OS.C23H28N6OS2.C22H29N7OS.C22H26N6OS2/c1-4-19(32)15-18-6-8-20(9-7-18)33-24-26-21(25-22-14-17(2)28-29-22)16-23(27-24)31-11-5-10-30(3)12-13-31;1-3-18(31)14-17-5-7-19(8-6-17)32-23-26-20(25-21-13-16(2)28-29-21)15-22(27-23)30-11-4-9-24-10-12-30;1-4-18(30)13-17-5-7-19(8-6-17)32-23-26-20(25-22-24-15-16(2)31-22)14-21(27-23)29-11-9-28(3)10-12-29;1-5-17(30)13-16-6-8-18(9-7-16)31-22-25-19(23-10-11-29(3)4)14-20(26-22)24-21-12-15(2)27-28-21;1-3-17(29)13-16-4-6-18(7-5-16)31-22-24-19(23-20-12-15(2)26-27-20)14-21(25-22)28-8-10-30-11-9-28/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,25,26,27,28,29);5-8,13,15,24H,3-4,9-12,14H2,1-2H3,(H2,25,26,27,28,29);5-8,14-15H,4,9-13H2,1-3H3,(H,24,25,26,27);6-9,12,14H,5,10-11,13H2,1-4H3,(H3,23,24,25,26,27,28);4-7,12,14H,3,8-11,13H2,1-2H3,(H2,23,24,25,26,27).

What are the key properties of 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2280.09 g/mol, XLogP of 20.58, 43 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[2-(dimethylamino)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-thiomorpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 158339326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).