4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C70H84F8N22O2S3 — CID 161020016

About 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 161020016) has the molecular formula C70H84F8N22O2S3 and a molecular weight of 1513.78 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 161020016
• Molecular Formula: C70H84F8N22O2S3
• Molecular Weight: 1513.78 g/mol
• Exact Mass: 1512.62
• IUPAC Name: 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3cnc4ccccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H27F3N8OS.C23H23F4N7OS.C23H22FN7S.6H2/c1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-8-2-3-9-34)31-23(30-19)37-18-6-4-16(5-7-18)28-22(36)12-24(25,26)27;1-13-8-18(33-32-13)29-17-9-19(34-11-22(24,12-34)15-4-5-15)31-21(30-17)36-16-6-2-14(3-7-16)20(35)28-10-23(25,26)27;1-14-8-20(30-29-14)26-19-10-21(31-12-23(24,13-31)16-6-7-16)28-22(27-19)32-17-9-15-4-2-3-5-18(15)25-11-17;;;;;;/h4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);2-3,6-9,15H,4-5,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,8-11,16H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);6*1H
• InChIKey: TYFXXXPXGJFRAR-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 283.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.78
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 161020016) is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(C(=O)NCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3cnc4ccccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is TYFXXXPXGJFRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8OS.C23H23F4N7OS.C23H22FN7S.6H2/c1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-8-2-3-9-34)31-23(30-19)37-18-6-4-16(5-7-18)28-22(36)12-24(25,26)27;1-13-8-18(33-32-13)29-17-9-19(34-11-22(24,12-34)15-4-5-15)31-21(30-17)36-16-6-2-14(3-7-16)20(35)28-10-23(25,26)27;1-14-8-20(30-29-14)26-19-10-21(31-12-23(24,13-31)16-6-7-16)28-22(27-19)32-17-9-15-4-2-3-5-18(15)25-11-17;;;;;;/h4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);2-3,6-9,15H,4-5,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);2-5,8-11,16H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);6*1H.

What are the key properties of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1513.78 g/mol, XLogP of 15.58, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 161020016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).