1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one

C157H175N43O6S11 — CID 159309424

IUPAC1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one
SMILESCC(C)c1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.CCCC(=O)Cc1ccc(Sc2nc(Nc3ncc(-c4ccccc4)s3)nc(N3CCN(C)CC3)n2)cc1.CCc1nc(Nc2ccc(CC(=O)Cc3ccccc3)cc2)nc(Nc2ncc(C)s2)n1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)CC(C)C)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3cccc(NC(=O)Nc4ccccc4)c3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C29H33N7OS2.C28H31N7OS2.C27H29N7OS2.C25H27N9OS2.C24H31N7OS2.C24H24N6OS/c1-20(2)25-19-30-28(39-25)32-26-31-27(36-15-13-35(3)14-16-36)34-29(33-26)38-24-11-9-22(10-12-24)18-23(37)17-21-7-5-4-6-8-21;1-3-7-22(36)18-20-10-12-23(13-11-20)37-28-32-25(30-26(33-28)35-16-14-34(2)15-17-35)31-27-29-19-24(38-27)21-8-5-4-6-9-21;1-19-18-28-26(36-19)30-24-29-25(34-14-12-33(2)13-15-34)32-27(31-24)37-23-10-8-21(9-11-23)17-22(35)16-20-6-4-3-5-7-20;1-17-16-26-24(36-17)30-21-29-22(34-13-11-33(2)12-14-34)32-25(31-21)37-20-10-6-9-19(15-20)28-23(35)27-18-7-4-3-5-8-18;1-16(2)13-19(32)14-18-5-7-20(8-6-18)34-24-28-21(27-23-25-15-17(3)33-23)26-22(29-24)31-11-9-30(4)10-12-31;1-3-21-27-22(29-23(28-21)30-24-25-15-16(2)32-24)26-19-11-9-18(10-12-19)14-20(31)13-17-7-5-4-6-8-17/h4-12,19-20H,13-18H2,1-3H3,(H,30,31,32,33,34);4-6,8-13,19H,3,7,14-18H2,1-2H3,(H,29,30,31,32,33);3-11,18H,12-17H2,1-2H3,(H,28,29,30,31,32);3-10,15-16H,11-14H2,1-2H3,(H2,27,28,35)(H,26,29,30,31,32);5-8,15-16H,9-14H2,1-4H3,(H,25,26,27,28,29);4-12,15H,3,13-14H2,1-2H3,(H2,25,26,27,28,29,30)
InChIKeyLCIPJWRYPLKXQE-UHFFFAOYSA-N
MW3113.16 g/mol
LogP30.05
Rot. Bonds54

About 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one

1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one (PubChem CID 159309424) has the molecular formula C157H175N43O6S11 and a molecular weight of 3113.16 g/mol. Its IUPAC name is 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one
PubChem CID159309424
Molecular FormulaC157H175N43O6S11
Molecular Weight3113.16 g/mol
Exact Mass3110.16
IUPAC Name1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one
SMILESCC(C)c1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.CCCC(=O)Cc1ccc(Sc2nc(Nc3ncc(-c4ccccc4)s3)nc(N3CCN(C)CC3)n2)cc1.CCc1nc(Nc2ccc(CC(=O)Cc3ccccc3)cc2)nc(Nc2ncc(C)s2)n1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)CC(C)C)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3cccc(NC(=O)Nc4ccccc4)c3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C29H33N7OS2.C28H31N7OS2.C27H29N7OS2.C25H27N9OS2.C24H31N7OS2.C24H24N6OS/c1-20(2)25-19-30-28(39-25)32-26-31-27(36-15-13-35(3)14-16-36)34-29(33-26)38-24-11-9-22(10-12-24)18-23(37)17-21-7-5-4-6-8-21;1-3-7-22(36)18-20-10-12-23(13-11-20)37-28-32-25(30-26(33-28)35-16-14-34(2)15-17-35)31-27-29-19-24(38-27)21-8-5-4-6-9-21;1-19-18-28-26(36-19)30-24-29-25(34-14-12-33(2)13-15-34)32-27(31-24)37-23-10-8-21(9-11-23)17-22(35)16-20-6-4-3-5-7-20;1-17-16-26-24(36-17)30-21-29-22(34-13-11-33(2)12-14-34)32-25(31-21)37-20-10-6-9-19(15-20)28-23(35)27-18-7-4-3-5-8-18;1-16(2)13-19(32)14-18-5-7-20(8-6-18)34-24-28-21(27-23-25-15-17(3)33-23)26-22(29-24)31-11-9-30(4)10-12-31;1-3-21-27-22(29-23(28-21)30-24-25-15-16(2)32-24)26-19-11-9-18(10-12-19)14-20(31)13-17-7-5-4-6-8-17/h4-12,19-20H,13-18H2,1-3H3,(H,30,31,32,33,34);4-6,8-13,19H,3,7,14-18H2,1-2H3,(H,29,30,31,32,33);3-11,18H,12-17H2,1-2H3,(H,28,29,30,31,32);3-10,15-16H,11-14H2,1-2H3,(H2,27,28,35)(H,26,29,30,31,32);5-8,15-16H,9-14H2,1-4H3,(H,25,26,27,28,29);4-12,15H,3,13-14H2,1-2H3,(H2,25,26,27,28,29,30)
InChIKeyLCIPJWRYPLKXQE-UHFFFAOYSA-N
XLogP30.05
TPSA552.45 Ų
H-Bond Donors9
H-Bond Acceptors58
Rotatable Bonds54
Heavy Atoms217
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003113.16
LogP ≤ 530.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1058

Analyze 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one?
The IUPAC name of 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one (CID 159309424) is 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one?
The canonical SMILES for 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one is CC(C)c1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.CCCC(=O)Cc1ccc(Sc2nc(Nc3ncc(-c4ccccc4)s3)nc(N3CCN(C)CC3)n2)cc1.CCc1nc(Nc2ccc(CC(=O)Cc3ccccc3)cc2)nc(Nc2ncc(C)s2)n1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)CC(C)C)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3ccc(CC(=O)Cc4ccccc4)cc3)nc(N3CCN(C)CC3)n2)s1.Cc1cnc(Nc2nc(Sc3cccc(NC(=O)Nc4ccccc4)c3)nc(N3CCN(C)CC3)n2)s1.
What is the InChIKey of 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one?
The InChIKey is LCIPJWRYPLKXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7OS2.C28H31N7OS2.C27H29N7OS2.C25H27N9OS2.C24H31N7OS2.C24H24N6OS/c1-20(2)25-19-30-28(39-25)32-26-31-27(36-15-13-35(3)14-16-36)34-29(33-26)38-24-11-9-22(10-12-24)18-23(37)17-21-7-5-4-6-8-21;1-3-7-22(36)18-20-10-12-23(13-11-20)37-28-32-25(30-26(33-28)35-16-14-34(2)15-17-35)31-27-29-19-24(38-27)21-8-5-4-6-9-21;1-19-18-28-26(36-19)30-24-29-25(34-14-12-33(2)13-15-34)32-27(31-24)37-23-10-8-21(9-11-23)17-22(35)16-20-6-4-3-5-7-20;1-17-16-26-24(36-17)30-21-29-22(34-13-11-33(2)12-14-34)32-25(31-21)37-20-10-6-9-19(15-20)28-23(35)27-18-7-4-3-5-8-18;1-16(2)13-19(32)14-18-5-7-20(8-6-18)34-24-28-21(27-23-25-15-17(3)33-23)26-22(29-24)31-11-9-30(4)10-12-31;1-3-21-27-22(29-23(28-21)30-24-25-15-16(2)32-24)26-19-11-9-18(10-12-19)14-20(31)13-17-7-5-4-6-8-17/h4-12,19-20H,13-18H2,1-3H3,(H,30,31,32,33,34);4-6,8-13,19H,3,7,14-18H2,1-2H3,(H,29,30,31,32,33);3-11,18H,12-17H2,1-2H3,(H,28,29,30,31,32);3-10,15-16H,11-14H2,1-2H3,(H2,27,28,35)(H,26,29,30,31,32);5-8,15-16H,9-14H2,1-4H3,(H,25,26,27,28,29);4-12,15H,3,13-14H2,1-2H3,(H2,25,26,27,28,29,30).
What are the key properties of 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one?
1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one has a molecular weight of 3113.16 g/mol, XLogP of 30.05, 54 rotatable bonds, 9 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylpropan-2-one;4-methyl-1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one;1-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]pentan-2-one;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylpropan-2-one is sourced from PubChem (CID 159309424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).