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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

C95H111F8N27O5S4 — CID 157061718

IUPAC5-[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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Oc3ccc(CC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28N8S.C24H23F4N7OS.C24H23F4N5O2S.C22H23N7O2S.7H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;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;1-14-11-29-22(36-14)31-19-9-20(33-12-23(25,13-33)16-4-5-16)32-21(30-19)35-18-6-2-15(3-7-18)8-17(34)10-24(26,27)28;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,15H,2-3,9-12H2,1H3,(H2,29,30,31,32,33);2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,29,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);7*1H
InChIKeyABKFOPZGRJZDBH-UHFFFAOYSA-N
MW1991.37 g/mol
LogP20.83
Rot. Bonds28

About 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 157061718) has the molecular formula C95H111F8N27O5S4 and a molecular weight of 1991.37 g/mol. Its IUPAC name is 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name5-[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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
PubChem CID157061718
Molecular FormulaC95H111F8N27O5S4
Molecular Weight1991.37 g/mol
Exact Mass1989.80
IUPAC Name5-[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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Oc3ccc(CC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28N8S.C24H23F4N7OS.C24H23F4N5O2S.C22H23N7O2S.7H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;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;1-14-11-29-22(36-14)31-19-9-20(33-12-23(25,13-33)16-4-5-16)32-21(30-19)35-18-6-2-15(3-7-18)8-17(34)10-24(26,27)28;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,15H,2-3,9-12H2,1H3,(H2,29,30,31,32,33);2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,29,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);7*1H
InChIKeyABKFOPZGRJZDBH-UHFFFAOYSA-N
XLogP20.83
TPSA368.22 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.37
LogP ≤ 520.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (CID 157061718) is 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-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(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Oc3ccc(CC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is ABKFOPZGRJZDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8S.C24H23F4N7OS.C24H23F4N5O2S.C22H23N7O2S.7H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;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;1-14-11-29-22(36-14)31-19-9-20(33-12-23(25,13-33)16-4-5-16)32-21(30-19)35-18-6-2-15(3-7-18)8-17(34)10-24(26,27)28;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,15H,2-3,9-12H2,1H3,(H2,29,30,31,32,33);2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,29,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);7*1H.
What are the key properties of 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 1991.37 g/mol, XLogP of 20.83, 28 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 157061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).