2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C139H150ClN35O7S10 — CID 158431787

IUPAC2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H23ClN6OS.C24H29N7OS.C24H28N6OS2.C22H24N6OS2.C22H23N5O2S2.C22H23N5OS2/c1-16-13-23(31-30-16)27-22-15-24(32-11-4-12-32)29-25(28-22)34-18-9-7-17(8-10-18)14-21(33)19-5-2-3-6-20(19)26;1-16-13-22(29-28-16)25-21-15-23(31-11-4-12-31)27-24(26-21)33-18-8-6-17(7-9-18)14-20(32)19-5-3-10-30(19)2;1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17;1-13-10-24-21(30-13)25-19-9-20(28-11-16(23)12-28)27-22(26-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-13-10-23-21(30-13)24-19-9-20(27-11-16(28)12-27)26-22(25-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-14-13-23-21(29-14)24-19-12-20(27-9-2-10-27)26-22(25-19)30-17-7-3-15(4-8-17)11-18(28)16-5-6-16/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,27,28,29,30,31);6-9,13,15,19H,3-5,10-12,14H2,1-2H3,(H2,25,26,27,28,29);4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28);2-3,6-7,9-10,15-16H,4-5,8,11-12,23H2,1H3,(H,24,25,26,27);2-3,6-7,9-10,15-16,28H,4-5,8,11-12H2,1H3,(H,23,24,25,26);3-4,7-8,12-13,16H,2,5-6,9-11H2,1H3,(H,23,24,25,26)
InChIKeyHBTAOURZZXACLS-UHFFFAOYSA-N
MW2779.09 g/mol
LogP26.43
Rot. Bonds49

About 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 158431787) has the molecular formula C139H150ClN35O7S10 and a molecular weight of 2779.09 g/mol. Its IUPAC name is 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID158431787
Molecular FormulaC139H150ClN35O7S10
Molecular Weight2779.09 g/mol
Exact Mass2775.94
IUPAC Name2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H23ClN6OS.C24H29N7OS.C24H28N6OS2.C22H24N6OS2.C22H23N5O2S2.C22H23N5OS2/c1-16-13-23(31-30-16)27-22-15-24(32-11-4-12-32)29-25(28-22)34-18-9-7-17(8-10-18)14-21(33)19-5-2-3-6-20(19)26;1-16-13-22(29-28-16)25-21-15-23(31-11-4-12-31)27-24(26-21)33-18-8-6-17(7-9-18)14-20(32)19-5-3-10-30(19)2;1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17;1-13-10-24-21(30-13)25-19-9-20(28-11-16(23)12-28)27-22(26-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-13-10-23-21(30-13)24-19-9-20(27-11-16(28)12-27)26-22(25-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-14-13-23-21(29-14)24-19-12-20(27-9-2-10-27)26-22(25-19)30-17-7-3-15(4-8-17)11-18(28)16-5-6-16/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,27,28,29,30,31);6-9,13,15,19H,3-5,10-12,14H2,1-2H3,(H2,25,26,27,28,29);4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28);2-3,6-7,9-10,15-16H,4-5,8,11-12,23H2,1H3,(H,24,25,26,27);2-3,6-7,9-10,15-16,28H,4-5,8,11-12H2,1H3,(H,23,24,25,26);3-4,7-8,12-13,16H,2,5-6,9-11H2,1H3,(H,23,24,25,26)
InChIKeyHBTAOURZZXACLS-UHFFFAOYSA-N
XLogP26.43
TPSA510.37 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds49
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002779.09
LogP ≤ 526.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 158431787) is 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is HBTAOURZZXACLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6OS.C24H29N7OS.C24H28N6OS2.C22H24N6OS2.C22H23N5O2S2.C22H23N5OS2/c1-16-13-23(31-30-16)27-22-15-24(32-11-4-12-32)29-25(28-22)34-18-9-7-17(8-10-18)14-21(33)19-5-2-3-6-20(19)26;1-16-13-22(29-28-16)25-21-15-23(31-11-4-12-31)27-24(26-21)33-18-8-6-17(7-9-18)14-20(32)19-5-3-10-30(19)2;1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17;1-13-10-24-21(30-13)25-19-9-20(28-11-16(23)12-28)27-22(26-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-13-10-23-21(30-13)24-19-9-20(27-11-16(28)12-27)26-22(25-19)31-17-6-2-14(3-7-17)8-18(29)15-4-5-15;1-14-13-23-21(29-14)24-19-12-20(27-9-2-10-27)26-22(25-19)30-17-7-3-15(4-8-17)11-18(28)16-5-6-16/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,27,28,29,30,31);6-9,13,15,19H,3-5,10-12,14H2,1-2H3,(H2,25,26,27,28,29);4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28);2-3,6-7,9-10,15-16H,4-5,8,11-12,23H2,1H3,(H,24,25,26,27);2-3,6-7,9-10,15-16,28H,4-5,8,11-12H2,1H3,(H,23,24,25,26);3-4,7-8,12-13,16H,2,5-6,9-11H2,1H3,(H,23,24,25,26).
What are the key properties of 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 2779.09 g/mol, XLogP of 26.43, 49 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylpyrrolidin-2-yl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 158431787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).