N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate

C71H70F6IN17O10S3 — CID 158235683

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3I)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C24H20F4N6O3S.C24H23FN6O3S.C23H21FIN5OS.3H2O/c25-17-9-13(16-11-33(15-3-1-2-4-15)23-21(16)22(29)30-12-31-23)5-7-18(17)32-38(37)20-8-6-14(24(26,27)28)10-19(20)34(35)36;1-14-6-8-17(31(32)33)11-21(14)35(34)29-20-9-7-15(10-19(20)25)18-12-30(16-4-2-3-5-16)24-22(18)23(26)27-13-28-24;24-17-11-14(9-10-19(17)29-32(31)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;;;/h5-12,15,32H,1-4H2,(H2,29,30,31);6-13,16,29H,2-5H2,1H3,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3*1H2
InChIKeyLRVJEWQWXORQMK-UHFFFAOYSA-N
MW1658.54 g/mol
LogP14.48
Rot. Bonds17

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate (PubChem CID 158235683) has the molecular formula C71H70F6IN17O10S3 and a molecular weight of 1658.54 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate
PubChem CID158235683
Molecular FormulaC71H70F6IN17O10S3
Molecular Weight1658.54 g/mol
Exact Mass1657.36
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3I)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C24H20F4N6O3S.C24H23FN6O3S.C23H21FIN5OS.3H2O/c25-17-9-13(16-11-33(15-3-1-2-4-15)23-21(16)22(29)30-12-31-23)5-7-18(17)32-38(37)20-8-6-14(24(26,27)28)10-19(20)34(35)36;1-14-6-8-17(31(32)33)11-21(14)35(34)29-20-9-7-15(10-19(20)25)18-12-30(16-4-2-3-5-16)24-22(18)23(26)27-13-28-24;24-17-11-14(9-10-19(17)29-32(31)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;;;/h5-12,15,32H,1-4H2,(H2,29,30,31);6-13,16,29H,2-5H2,1H3,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3*1H2
InChIKeyLRVJEWQWXORQMK-UHFFFAOYSA-N
XLogP14.48
TPSA438.27 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.54
LogP ≤ 514.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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'}

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate (CID 158235683) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate is Cc1ccc([N+](=O)[O-])cc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3I)c(F)c1)cn2C1CCCC1.O.O.O.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate?
The InChIKey is LRVJEWQWXORQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O3S.C24H23FN6O3S.C23H21FIN5OS.3H2O/c25-17-9-13(16-11-33(15-3-1-2-4-15)23-21(16)22(29)30-12-31-23)5-7-18(17)32-38(37)20-8-6-14(24(26,27)28)10-19(20)34(35)36;1-14-6-8-17(31(32)33)11-21(14)35(34)29-20-9-7-15(10-19(20)25)18-12-30(16-4-2-3-5-16)24-22(18)23(26)27-13-28-24;24-17-11-14(9-10-19(17)29-32(31)20-8-4-3-7-18(20)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;;;/h5-12,15,32H,1-4H2,(H2,29,30,31);6-13,16,29H,2-5H2,1H3,(H2,26,27,28);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3*1H2.
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate has a molecular weight of 1658.54 g/mol, XLogP of 14.48, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate is sourced from PubChem (CID 158235683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).