N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen

C69H82ClF5N22O3S3 — CID 157442081

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen (PubChem CID 157442081) has the molecular formula C69H82ClF5N22O3S3 and a molecular weight of 1494.21 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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
• PubChem CID: 157442081
• Molecular Formula: C69H82ClF5N22O3S3
• Molecular Weight: 1494.21 g/mol
• Exact Mass: 1492.57
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(C(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCC4)n3)cc2)cc(Cl)n1.O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H23ClN8OS.C23H26FN7OS.C22H21F4N7OS.6H2/c1-14-10-16(12-19(25)26-14)23(34)27-17-4-6-18(7-5-17)35-24-29-20(28-21-11-15(2)31-32-21)13-22(30-24)33-8-3-9-33;1-3-21(32)25-16-6-8-17(9-7-16)33-22-27-18(26-19-10-14(2)29-30-19)11-20(28-22)31-12-23(24,13-31)15-4-5-15;23-21(13-1-2-13)11-33(12-21)18-9-17(29-16-7-8-27-32-16)30-20(31-18)35-15-5-3-14(4-6-15)28-19(34)10-22(24,25)26;;;;;;/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);6-11,15H,3-5,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30);3-9,13H,1-2,10-12H2,(H,28,34)(H2,27,29,30,31,32);6*1H
• InChIKey: BRUCARGQJIDAFY-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 309.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1494.21
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen (CID 157442081) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(C(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCC4)n3)cc2)cc(Cl)n1.O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1.[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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

The InChIKey is BRUCARGQJIDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8OS.C23H26FN7OS.C22H21F4N7OS.6H2/c1-14-10-16(12-19(25)26-14)23(34)27-17-4-6-18(7-5-17)35-24-29-20(28-21-11-15(2)31-32-21)13-22(30-24)33-8-3-9-33;1-3-21(32)25-16-6-8-17(9-7-16)33-22-27-18(26-19-10-14(2)29-30-19)11-20(28-22)31-12-23(24,13-31)15-4-5-15;23-21(13-1-2-13)11-33(12-21)18-9-17(29-16-7-8-27-32-16)30-20(31-18)35-15-5-3-14(4-6-15)28-19(34)10-22(24,25)26;;;;;;/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);6-11,15H,3-5,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30);3-9,13H,1-2,10-12H2,(H,28,34)(H2,27,29,30,31,32);6*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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen?

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen has a molecular weight of 1494.21 g/mol, XLogP of 16.31, 23 rotatable bonds, 9 hydrogen bond donors, and 22 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-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen is sourced from PubChem (CID 157442081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).