N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

C72H85F12N23O3S3 — CID 162095940

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 162095940) has the molecular formula C72H85F12N23O3S3 and a molecular weight of 1644.81 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
• PubChem CID: 162095940
• Molecular Formula: C72H85F12N23O3S3
• Molecular Weight: 1644.81 g/mol
• Exact Mass: 1643.62
• IUPAC Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc4nc(CC(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)nc(N3CC(F)(C4CC4)C3)c2F)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H28F3N9OS.C24H23F4N7OS.C23H22F5N7OS.6H2/c1-15-9-21(34-33-15)30-20-11-22(37-13-16(14-37)36-5-7-38-8-6-36)32-24(31-20)39-17-3-4-18-19(10-17)35(2)23(29-18)12-25(26,27)28;1-13-6-19(33-32-13)29-18-8-20(35-10-23(25,11-35)15-2-3-15)31-22(30-18)37-16-4-5-17-14(7-16)9-34(21(17)36)12-24(26,27)28;1-12-8-16(34-33-12)30-19-18(24)20(35-10-22(25,11-35)13-2-3-13)32-21(31-19)37-15-6-4-14(5-7-15)29-17(36)9-23(26,27)28;;;;;;/h3-4,9-11,16H,5-8,12-14H2,1-2H3,(H2,30,31,32,33,34);4-8,15H,2-3,9-12H2,1H3,(H2,29,30,31,32,33);4-8,13H,2-3,9-11H2,1H3,(H,29,36)(H2,30,31,32,33,34);6*1H
• InChIKey: ZEFZZGQTEQWDEP-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 288.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.81
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?

The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (CID 162095940) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc4nc(CC(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)nc(N3CC(F)(C4CC4)C3)c2F)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?

The InChIKey is ZEFZZGQTEQWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N9OS.C24H23F4N7OS.C23H22F5N7OS.6H2/c1-15-9-21(34-33-15)30-20-11-22(37-13-16(14-37)36-5-7-38-8-6-36)32-24(31-20)39-17-3-4-18-19(10-17)35(2)23(29-18)12-25(26,27)28;1-13-6-19(33-32-13)29-18-8-20(35-10-23(25,11-35)15-2-3-15)31-22(30-18)37-16-4-5-17-14(7-16)9-34(21(17)36)12-24(26,27)28;1-12-8-16(34-33-12)30-19-18(24)20(35-10-22(25,11-35)13-2-3-13)32-21(31-19)37-15-6-4-14(5-7-15)29-17(36)9-23(26,27)28;;;;;;/h3-4,9-11,16H,5-8,12-14H2,1-2H3,(H2,30,31,32,33,34);4-8,15H,2-3,9-12H2,1H3,(H2,29,30,31,32,33);4-8,13H,2-3,9-11H2,1H3,(H,29,36)(H2,30,31,32,33,34);6*1H.

What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 1644.81 g/mol, XLogP of 15.62, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 162095940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).