4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C80H63Cl3F12N24O4S2 — CID 158354866

About 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158354866) has the molecular formula C80H63Cl3F12N24O4S2 and a molecular weight of 1823.02 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158354866
• Molecular Formula: C80H63Cl3F12N24O4S2
• Molecular Weight: 1823.02 g/mol
• Exact Mass: 1820.38
• IUPAC Name: 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4c3CS(Cl)=C4)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cscc43)nc(N)c21
• InChI: InChI=1S/C22H16ClF3N6O.C20H16ClF3N6OS.C20H15F3N6OS.C18H16ClF3N6O/c1-22(2)16-18(27)28-21(30-19(16)29-20(22)33)32-15-6-3-9(23)7-11(15)14(31-32)8-10-12(24)4-5-13(25)17(10)26;1-20(2)14-16(25)26-19(28-17(14)27-18(20)31)30-13-7-32(21)6-9(13)12(29-30)5-8-10(22)3-4-11(23)15(8)24;1-20(2)14-16(24)25-19(27-17(14)26-18(20)30)29-13-7-31-6-9(13)12(28-29)5-8-10(21)3-4-11(22)15(8)23;1-17(2)12-13(23)24-16(26-14(12)25-15(17)29)28-11-4-3-8(19)7-9(11)10(27-28)5-6-18(20,21)22/h3-7H,8H2,1-2H3,(H3,27,28,29,30,33);3-4,6H,5,7H2,1-2H3,(H3,25,26,27,28,31);3-4,6-7H,5H2,1-2H3,(H3,24,25,26,27,30);3-4,7H,5-6H2,1-2H3,(H3,23,24,25,26,29)
• InChIKey: GSTCQVPMHIGXEJ-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 394.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1823.02
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158354866) is 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4c3CS(Cl)=C4)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc(N)c21.CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cscc43)nc(N)c21.

What is the InChIKey of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is GSTCQVPMHIGXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O.C20H16ClF3N6OS.C20H15F3N6OS.C18H16ClF3N6O/c1-22(2)16-18(27)28-21(30-19(16)29-20(22)33)32-15-6-3-9(23)7-11(15)14(31-32)8-10-12(24)4-5-13(25)17(10)26;1-20(2)14-16(25)26-19(28-17(14)27-18(20)31)30-13-7-32(21)6-9(13)12(29-30)5-8-10(22)3-4-11(23)15(8)24;1-20(2)14-16(24)25-19(27-17(14)26-18(20)30)29-13-7-31-6-9(13)12(28-29)5-8-10(21)3-4-11(22)15(8)23;1-17(2)12-13(23)24-16(26-14(12)25-15(17)29)28-11-4-3-8(19)7-9(11)10(27-28)5-6-18(20,21)22/h3-7H,8H2,1-2H3,(H3,27,28,29,30,33);3-4,6H,5,7H2,1-2H3,(H3,25,26,27,28,31);3-4,6-7H,5H2,1-2H3,(H3,24,25,26,27,30);3-4,7H,5-6H2,1-2H3,(H3,23,24,25,26,29).

What are the key properties of 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1823.02 g/mol, XLogP of 15.33, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]-6H-thieno[3,4-c]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[3,4-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).