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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone

C124H117ClF3N33O5S5 — CID 158518932

About 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone

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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone (PubChem CID 158518932) has the molecular formula C124H117ClF3N33O5S5 and a molecular weight of 2402.31 g/mol. Its IUPAC name is 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone
• PubChem CID: 158518932
• Molecular Formula: C124H117ClF3N33O5S5
• Molecular Weight: 2402.31 g/mol
• Exact Mass: 2399.82
• IUPAC Name: 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone
• SMILES: CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(C)c4)cc3)n2)=NC1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4F)cc3)n2)n[nH]1
• InChI: InChI=1S/C27H27N5OS.C25H25N7OS.C24H22ClN7OS.C24H21F2N7OS.C24H22FN7OS/c1-18-5-3-6-21(13-18)23(33)15-20-7-9-22(10-8-20)34-27-30-25(29-24-14-19(2)17-28-24)16-26(31-27)32-11-4-12-32;1-16-6-3-4-7-20(16)24(33)26-18-8-10-19(11-9-18)34-25-28-21(27-22-14-17(2)30-31-22)15-23(29-25)32-12-5-13-32;1-15-13-21(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;1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)22-17(25)4-2-5-18(22)26;1-15-13-21(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/h3,5-10,13-14,16H,4,11-12,15,17H2,1-2H3,(H,28,29,30,31);3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32);2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31)
• InChIKey: HLZBPKYDAHXBGH-UHFFFAOYSA-N
• XLogP: 26.18
• TPSA: 465.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.31
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone?

The IUPAC name of 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone (CID 158518932) is 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone.

What is the SMILES notation for 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone?

The canonical SMILES for 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone is CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(C)c4)cc3)n2)=NC1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4F)cc3)n2)n[nH]1.

What is the InChIKey of 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone?

The InChIKey is HLZBPKYDAHXBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS.C25H25N7OS.C24H22ClN7OS.C24H21F2N7OS.C24H22FN7OS/c1-18-5-3-6-21(13-18)23(33)15-20-7-9-22(10-8-20)34-27-30-25(29-24-14-19(2)17-28-24)16-26(31-27)32-11-4-12-32;1-16-6-3-4-7-20(16)24(33)26-18-8-10-19(11-9-18)34-25-28-21(27-22-14-17(2)30-31-22)15-23(29-25)32-12-5-13-32;1-15-13-21(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;1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)22-17(25)4-2-5-18(22)26;1-15-13-21(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/h3,5-10,13-14,16H,4,11-12,15,17H2,1-2H3,(H,28,29,30,31);3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,26,33)(H2,27,28,29,30,31);2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32);2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31).

What are the key properties of 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone?

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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 2402.31 g/mol, XLogP of 26.18, 35 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 158518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).