1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one

C140H178N40O8S6 — CID 159708128

About 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 159708128) has the molecular formula C140H178N40O8S6 and a molecular weight of 2741.64 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 159708128
• Molecular Formula: C140H178N40O8S6
• Molecular Weight: 2741.64 g/mol
• Exact Mass: 2739.31
• IUPAC Name: 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN4CCOCC4)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(NCCN)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1.CCCCN(C)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)CC)cc2)n1
• InChI: InChI=1S/C27H36N8O2S.C25H33N7OS.C23H28N6OS.C23H30N6OS.C22H26N6O2S.C20H25N7OS/c1-20-17-25(32-31-20)28-24-19-26(30-27(29-24)38-23-5-3-22(4-6-23)18-21(2)36)35-11-9-33(10-12-35)7-8-34-13-15-37-16-14-34;1-3-20(33)16-19-7-9-21(10-8-19)34-25-28-22(26-11-14-32-12-5-4-6-13-32)17-23(29-25)27-24-15-18(2)30-31-24;1-3-18(30)14-17-7-9-19(10-8-17)31-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)29-11-5-4-6-12-29;1-5-7-12-29(4)22-15-20(24-21-13-16(3)27-28-21)25-23(26-22)31-19-10-8-17(9-11-19)14-18(30)6-2;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;1-3-15(28)11-14-4-6-16(7-5-14)29-20-24-17(22-9-8-21)12-18(25-20)23-19-10-13(2)26-27-19/h3-6,17,19H,7-16,18H2,1-2H3,(H2,28,29,30,31,32);7-10,15,17H,3-6,11-14,16H2,1-2H3,(H3,26,27,28,29,30,31);7-10,13,15H,3-6,11-12,14H2,1-2H3,(H2,24,25,26,27,28);8-11,13,15H,5-7,12,14H2,1-4H3,(H2,24,25,26,27,28);4-7,12,14H,3,8-11,13H2,1-2H3,(H2,23,24,25,26,27);4-7,10,12H,3,8-9,11,21H2,1-2H3,(H3,22,23,24,25,26,27)
• InChIKey: MYMFLCNQCZCMRL-UHFFFAOYSA-N
• XLogP: 24.94
• TPSA: 592.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 58
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2741.64
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 159708128) is 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one is CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN4CCOCC4)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(NCCN)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1.CCCCN(C)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)CC)cc2)n1.

What is the InChIKey of 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is MYMFLCNQCZCMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S.C25H33N7OS.C23H28N6OS.C23H30N6OS.C22H26N6O2S.C20H25N7OS/c1-20-17-25(32-31-20)28-24-19-26(30-27(29-24)38-23-5-3-22(4-6-23)18-21(2)36)35-11-9-33(10-12-35)7-8-34-13-15-37-16-14-34;1-3-20(33)16-19-7-9-21(10-8-19)34-25-28-22(26-11-14-32-12-5-4-6-13-32)17-23(29-25)27-24-15-18(2)30-31-24;1-3-18(30)14-17-7-9-19(10-8-17)31-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)29-11-5-4-6-12-29;1-5-7-12-29(4)22-15-20(24-21-13-16(3)27-28-21)25-23(26-22)31-19-10-8-17(9-11-19)14-18(30)6-2;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;1-3-15(28)11-14-4-6-16(7-5-14)29-20-24-17(22-9-8-21)12-18(25-20)23-19-10-13(2)26-27-19/h3-6,17,19H,7-16,18H2,1-2H3,(H2,28,29,30,31,32);7-10,15,17H,3-6,11-14,16H2,1-2H3,(H3,26,27,28,29,30,31);7-10,13,15H,3-6,11-12,14H2,1-2H3,(H2,24,25,26,27,28);8-11,13,15H,5-7,12,14H2,1-4H3,(H2,24,25,26,27,28);4-7,12,14H,3,8-11,13H2,1-2H3,(H2,23,24,25,26,27);4-7,10,12H,3,8-9,11,21H2,1-2H3,(H3,22,23,24,25,26,27).

What are the key properties of 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2741.64 g/mol, XLogP of 24.94, 58 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[butyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 159708128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).