N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

C74H93F3N20O4S3 — CID 159421986

About N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (PubChem CID 159421986) has the molecular formula C74H93F3N20O4S3 and a molecular weight of 1479.89 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• PubChem CID: 159421986
• Molecular Formula: C74H93F3N20O4S3
• Molecular Weight: 1479.89 g/mol
• Exact Mass: 1478.68
• IUPAC Name: N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(CN3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(N4CCCC4=O)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4ccccc4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H24F3N7OS.C24H27N7O2S.C24H24N6OS.9H2/c1-16-13-23(35-34-16)32-22-14-18(15-36-11-4-12-36)31-25(33-22)38-19-9-7-17(8-10-19)30-24(37)20-5-2-3-6-21(20)26(27,28)29;1-15-11-20(29-28-15)25-19-12-21(30-13-24(33,14-30)16-4-5-16)27-23(26-19)34-18-8-6-17(7-9-18)31-10-2-3-22(31)32;1-15-10-21(29-28-15)25-20-12-22(30-13-24(31,14-30)18-7-8-18)27-23(26-20)32-19-9-6-16-4-2-3-5-17(16)11-19;;;;;;;;;/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,30,37)(H2,31,32,33,34,35);6-9,11-12,16,33H,2-5,10,13-14H2,1H3,(H2,25,26,27,28,29);2-6,9-12,18,31H,7-8,13-14H2,1H3,(H2,25,26,27,28,29);9*1H
• InChIKey: LPWLXTAKYVJXSI-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 299.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1479.89
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The IUPAC name of N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (CID 159421986) is N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The canonical SMILES for N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is Cc1cc(Nc2cc(CN3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(N4CCCC4=O)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4ccccc4c3)n2)n[nH]1.[H][H].[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-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The InChIKey is LPWLXTAKYVJXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7OS.C24H27N7O2S.C24H24N6OS.9H2/c1-16-13-23(35-34-16)32-22-14-18(15-36-11-4-12-36)31-25(33-22)38-19-9-7-17(8-10-19)30-24(37)20-5-2-3-6-21(20)26(27,28)29;1-15-11-20(29-28-15)25-19-12-21(30-13-24(33,14-30)16-4-5-16)27-23(26-19)34-18-8-6-17(7-9-18)31-10-2-3-22(31)32;1-15-10-21(29-28-15)25-20-12-22(30-13-24(31,14-30)18-7-8-18)27-23(26-20)32-19-9-6-16-4-2-3-5-17(16)11-19;;;;;;;;;/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,30,37)(H2,31,32,33,34,35);6-9,11-12,16,33H,2-5,10,13-14H2,1H3,(H2,25,26,27,28,29);2-6,9-12,18,31H,7-8,13-14H2,1H3,(H2,25,26,27,28,29);9*1H.

What are the key properties of N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen has a molecular weight of 1479.89 g/mol, XLogP of 16.10, 21 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-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is sourced from PubChem (CID 159421986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).