N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C72H67F6IN20O9S3 — CID 160965726

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(I)cc3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C27H25F4N7O3S.C23H22FN7O4S.C22H20FIN6O2S/c28-20-12-16(23-22-24(32)33-14-34-25(22)38(35-23)18-3-1-2-4-18)6-8-21(20)36-42(40,41)19-7-5-15-9-10-37(13-17(15)11-19)26(39)27(29,30)31;1-13-6-8-16(31(32)33)11-19(13)36(34,35)29-18-9-7-14(10-17(18)24)21-20-22(25)26-12-27-23(20)30(28-21)15-4-2-3-5-15;23-17-11-13(5-10-18(17)29-33(31,32)16-8-6-14(24)7-9-16)20-19-21(25)26-12-27-22(19)30(28-20)15-3-1-2-4-15/h5-8,11-12,14,18,36H,1-4,9-10,13H2,(H2,32,33,34);6-12,15,29H,2-5H2,1H3,(H2,25,26,27);5-12,15,29H,1-4H2,(H2,25,26,27)
InChIKeySXPBSESISVVNKJ-UHFFFAOYSA-N
MW1693.55 g/mol
LogP13.66
Rot. Bonds16

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 160965726) has the molecular formula C72H67F6IN20O9S3 and a molecular weight of 1693.55 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID160965726
Molecular FormulaC72H67F6IN20O9S3
Molecular Weight1693.55 g/mol
Exact Mass1692.35
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(I)cc3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C27H25F4N7O3S.C23H22FN7O4S.C22H20FIN6O2S/c28-20-12-16(23-22-24(32)33-14-34-25(22)38(35-23)18-3-1-2-4-18)6-8-21(20)36-42(40,41)19-7-5-15-9-10-37(13-17(15)11-19)26(39)27(29,30)31;1-13-6-8-16(31(32)33)11-19(13)36(34,35)29-18-9-7-14(10-17(18)24)21-20-22(25)26-12-27-23(20)30(28-21)15-4-2-3-5-15;23-17-11-13(5-10-18(17)29-33(31,32)16-8-6-14(24)7-9-16)20-19-21(25)26-12-27-22(19)30(28-20)15-3-1-2-4-15/h5-8,11-12,14,18,36H,1-4,9-10,13H2,(H2,32,33,34);6-12,15,29H,2-5H2,1H3,(H2,25,26,27);5-12,15,29H,1-4H2,(H2,25,26,27)
InChIKeySXPBSESISVVNKJ-UHFFFAOYSA-N
XLogP13.66
TPSA410.82 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.55
LogP ≤ 513.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 160965726) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(I)cc3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is SXPBSESISVVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3S.C23H22FN7O4S.C22H20FIN6O2S/c28-20-12-16(23-22-24(32)33-14-34-25(22)38(35-23)18-3-1-2-4-18)6-8-21(20)36-42(40,41)19-7-5-15-9-10-37(13-17(15)11-19)26(39)27(29,30)31;1-13-6-8-16(31(32)33)11-19(13)36(34,35)29-18-9-7-14(10-17(18)24)21-20-22(25)26-12-27-23(20)30(28-21)15-4-2-3-5-15;23-17-11-13(5-10-18(17)29-33(31,32)16-8-6-14(24)7-9-16)20-19-21(25)26-12-27-22(19)30(28-20)15-3-1-2-4-15/h5-8,11-12,14,18,36H,1-4,9-10,13H2,(H2,32,33,34);6-12,15,29H,2-5H2,1H3,(H2,25,26,27);5-12,15,29H,1-4H2,(H2,25,26,27).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 1693.55 g/mol, XLogP of 13.66, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 160965726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).