N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C78H99Cl2N21O5S3 — CID 158266389

About N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 158266389) has the molecular formula C78H99Cl2N21O5S3 and a molecular weight of 1577.90 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 158266389
• Molecular Formula: C78H99Cl2N21O5S3
• Molecular Weight: 1577.90 g/mol
• Exact Mass: 1575.67
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(OC(C)(C)C)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(OC(C)(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.O=C(Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC3)n2)cc1)c1ccccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H30ClN7O2S.C26H24ClN7OS.C24H31N7O2S.7H2/c1-17-13-24(35-34-17)31-23-14-25(36-15-19(16-36)38-28(2,3)4)33-27(32-23)39-20-11-9-18(10-12-20)30-26(37)21-7-5-6-8-22(21)29;27-20-5-2-1-4-19(20)25(35)28-17-8-10-18(11-9-17)36-26-30-22(15-24(31-26)34-12-3-13-34)29-23-14-21(32-33-23)16-6-7-16;1-6-22(32)25-16-7-9-18(10-8-16)34-23-27-19(26-20-11-15(2)29-30-20)12-21(28-23)31-13-17(14-31)33-24(3,4)5;;;;;;;/h5-14,19H,15-16H2,1-4H3,(H,30,37)(H2,31,32,33,34,35);1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H,28,35)(H2,29,30,31,32,33);7-12,17H,6,13-14H2,1-5H3,(H,25,32)(H2,26,27,28,29,30);7*1H
• InChIKey: GIMKSEDPDIPONK-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 314.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.90
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 158266389) is N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(OC(C)(C)C)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(OC(C)(C)C)C3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.O=C(Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC3)n2)cc1)c1ccccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is GIMKSEDPDIPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2S.C26H24ClN7OS.C24H31N7O2S.7H2/c1-17-13-24(35-34-17)31-23-14-25(36-15-19(16-36)38-28(2,3)4)33-27(32-23)39-20-11-9-18(10-12-20)30-26(37)21-7-5-6-8-22(21)29;27-20-5-2-1-4-19(20)25(35)28-17-8-10-18(11-9-17)36-26-30-22(15-24(31-26)34-12-3-13-34)29-23-14-21(32-33-23)16-6-7-16;1-6-22(32)25-16-7-9-18(10-8-16)34-23-27-19(26-20-11-15(2)29-30-20)12-21(28-23)31-13-17(14-31)33-24(3,4)5;;;;;;;/h5-14,19H,15-16H2,1-4H3,(H,30,37)(H2,31,32,33,34,35);1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H,28,35)(H2,29,30,31,32,33);7-12,17H,6,13-14H2,1-5H3,(H,25,32)(H2,26,27,28,29,30);7*1H.

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1577.90 g/mol, XLogP of 18.88, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 158266389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).