N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C133H144ClN41O7S10 — CID 157329873

IUPACN-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H22ClN7OS.C23H28N8OS.C23H27N7OS2.C21H23N7OS2.C21H22N6O2S2.C21H22N6OS2/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25;1-15-13-20(29-28-15)25-19-14-21(31-11-4-12-31)27-23(26-19)33-17-8-6-16(7-9-17)24-22(32)18-5-3-10-30(18)2;1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15;1-12-9-23-20(30-12)25-17-8-18(28-10-14(22)11-28)27-21(26-17)31-16-6-4-15(5-7-16)24-19(29)13-2-3-13;1-12-9-22-20(30-12)24-17-8-18(27-10-15(28)11-27)26-21(25-17)31-16-6-4-14(5-7-16)23-19(29)13-2-3-13;1-13-12-22-20(29-13)24-17-11-18(27-9-2-10-27)26-21(25-17)30-16-7-5-15(6-8-16)23-19(28)14-3-4-14/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29);6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28);4-9,13-14H,2-3,10-11,22H2,1H3,(H,24,29)(H,23,25,26,27);4-9,13,15,28H,2-3,10-11H2,1H3,(H,23,29)(H,22,24,25,26);5-8,11-12,14H,2-4,9-10H2,1H3,(H,23,28)(H,22,24,25,26)
InChIKeyBFDWEGZECVKMMS-UHFFFAOYSA-N
MW2785.02 g/mol
LogP25.39
Rot. Bonds43

About N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 157329873) has the molecular formula C133H144ClN41O7S10 and a molecular weight of 2785.02 g/mol. Its IUPAC name is N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID157329873
Molecular FormulaC133H144ClN41O7S10
Molecular Weight2785.02 g/mol
Exact Mass2781.91
IUPAC NameN-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H22ClN7OS.C23H28N8OS.C23H27N7OS2.C21H23N7OS2.C21H22N6O2S2.C21H22N6OS2/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25;1-15-13-20(29-28-15)25-19-14-21(31-11-4-12-31)27-23(26-19)33-17-8-6-16(7-9-17)24-22(32)18-5-3-10-30(18)2;1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15;1-12-9-23-20(30-12)25-17-8-18(28-10-14(22)11-28)27-21(26-17)31-16-6-4-15(5-7-16)24-19(29)13-2-3-13;1-12-9-22-20(30-12)24-17-8-18(27-10-15(28)11-27)26-21(25-17)31-16-6-4-14(5-7-16)23-19(29)13-2-3-13;1-13-12-22-20(29-13)24-17-11-18(27-9-2-10-27)26-21(25-17)30-16-7-5-15(6-8-16)23-19(28)14-3-4-14/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29);6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28);4-9,13-14H,2-3,10-11,22H2,1H3,(H,24,29)(H,23,25,26,27);4-9,13,15,28H,2-3,10-11H2,1H3,(H,23,29)(H,22,24,25,26);5-8,11-12,14H,2-4,9-10H2,1H3,(H,23,28)(H,22,24,25,26)
InChIKeyBFDWEGZECVKMMS-UHFFFAOYSA-N
XLogP25.39
TPSA582.55 Ų
H-Bond Donors16
H-Bond Acceptors50
Rotatable Bonds43
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002785.02
LogP ≤ 525.39
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1050

Analyze N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
CID 59420737
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25073677
1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 59611818
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen
CID 158850369
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752
N-[4-[4-(4-tert-butylpiperidin-1-yl)-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[(3S)-3-(methylamino)piperidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;molecular hydrogen
CID 162128333
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-dichlorophenyl)ethanone
CID 59611831

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 157329873) is N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CCCN4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(N)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CC(O)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.Cc1cnc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is BFDWEGZECVKMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7OS.C23H28N8OS.C23H27N7OS2.C21H23N7OS2.C21H22N6O2S2.C21H22N6OS2/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25;1-15-13-20(29-28-15)25-19-14-21(31-11-4-12-31)27-23(26-19)33-17-8-6-16(7-9-17)24-22(32)18-5-3-10-30(18)2;1-14-11-24-22(32-14)26-19-10-20(30-12-17(13-30)29(2)3)28-23(27-19)33-18-8-6-16(7-9-18)25-21(31)15-4-5-15;1-12-9-23-20(30-12)25-17-8-18(28-10-14(22)11-28)27-21(26-17)31-16-6-4-15(5-7-16)24-19(29)13-2-3-13;1-12-9-22-20(30-12)24-17-8-18(27-10-15(28)11-27)26-21(25-17)31-16-6-4-14(5-7-16)23-19(29)13-2-3-13;1-13-12-22-20(29-13)24-17-11-18(27-9-2-10-27)26-21(25-17)30-16-7-5-15(6-8-16)23-19(28)14-3-4-14/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29);6-11,15,17H,4-5,12-13H2,1-3H3,(H,25,31)(H,24,26,27,28);4-9,13-14H,2-3,10-11,22H2,1H3,(H,24,29)(H,23,25,26,27);4-9,13,15,28H,2-3,10-11H2,1H3,(H,23,29)(H,22,24,25,26);5-8,11-12,14H,2-4,9-10H2,1H3,(H,23,28)(H,22,24,25,26).
What are the key properties of N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 2785.02 g/mol, XLogP of 25.39, 43 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-aminoazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylpyrrolidine-2-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-hydroxyazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157329873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).