N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen

C76H110F3N21O5S3 — CID 157258252

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen (PubChem CID 157258252) has the molecular formula C76H110F3N21O5S3 and a molecular weight of 1551.05 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen
• PubChem CID: 157258252
• Molecular Formula: C76H110F3N21O5S3
• Molecular Weight: 1551.05 g/mol
• Exact Mass: 1549.81
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen
• SMILES: C.C.C.CCCCOC1(C2CC2)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H35N7O2S.C24H26FN7O2S.C21H21F2N7OS.3CH4.8H2/c1-3-4-13-37-28(20-7-8-20)16-35(17-28)25-15-23(30-24-14-18(2)33-34-24)31-27(32-25)38-22-11-9-21(10-12-22)29-26(36)19-5-6-19;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-18-7-6-16(9-17(18)25)26-22(33)14-2-3-14;1-12-9-17(29-28-12)25-16-10-18(30-7-2-8-30)27-20(26-16)32-14-5-3-13(4-6-14)24-19(31)15-11-21(15,22)23;;;;;;;;;;;/h9-12,14-15,19-20H,3-8,13,16-17H2,1-2H3,(H,29,36)(H2,30,31,32,33,34);6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);3-6,9-10,15H,2,7-8,11H2,1H3,(H,24,31)(H2,25,26,27,28,29);3*1H4;8*1H
• InChIKey: AXDLWRXDLYXFDF-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 325.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.05
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen (CID 157258252) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen is C.C.C.CCCCOC1(C2CC2)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.[H][H].[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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen?

The InChIKey is AXDLWRXDLYXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S.C24H26FN7O2S.C21H21F2N7OS.3CH4.8H2/c1-3-4-13-37-28(20-7-8-20)16-35(17-28)25-15-23(30-24-14-18(2)33-34-24)31-27(32-25)38-22-11-9-21(10-12-22)29-26(36)19-5-6-19;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-18-7-6-16(9-17(18)25)26-22(33)14-2-3-14;1-12-9-17(29-28-12)25-16-10-18(30-7-2-8-30)27-20(26-16)32-14-5-3-13(4-6-14)24-19(31)15-11-21(15,22)23;;;;;;;;;;;/h9-12,14-15,19-20H,3-8,13,16-17H2,1-2H3,(H,29,36)(H2,30,31,32,33,34);6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);3-6,9-10,15H,2,7-8,11H2,1H3,(H,24,31)(H2,25,26,27,28,29);3*1H4;8*1H.

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen?

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen has a molecular weight of 1551.05 g/mol, XLogP of 17.47, 27 rotatable bonds, 10 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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;methane;molecular hydrogen is sourced from PubChem (CID 157258252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).