2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde

C110H87Cl2F5I4N26O12S6 — CID 160768111

About 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde

2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde (PubChem CID 160768111) has the molecular formula C110H87Cl2F5I4N26O12S6 and a molecular weight of 2830.99 g/mol. Its IUPAC name is 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160768111
• Molecular Formula: C110H87Cl2F5I4N26O12S6
• Molecular Weight: 2830.99 g/mol
• Exact Mass: 2828.08
• IUPAC Name: 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde
• SMILES: COc1ccc(CNc2ncnc3c2c(I)cn3S(=O)(=O)c2ccccc2)cc1.C[C@H](NC(=O)c1cccnc1NCc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)s1)c1ccc(F)cc1.C[C@H](NC(=O)c1cccnc1NCc1ccc(C2=CCc3ncnc(N)c32)s1)c1ccc(F)cc1.Clc1ncnc2c1C(I)=CC2.Nc1ncnc2c1c(I)cn2S(=O)(=O)c1ccccc1.O=CC(F)(F)F.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.O=S=O
• InChI: InChI=1S/C31H26FN7OS.C26H23FN6OS.C20H17IN4O3S.C12H7ClIN3O2S.C12H9IN4O2S.C7H4ClIN2.C2HF3O.O2S/c1-19(20-9-11-21(32)12-10-20)38-31(40)24-8-5-15-34-29(24)35-16-23-13-14-26(41-23)25-17-39(22-6-3-2-4-7-22)30-27(25)28(33)36-18-37-30;1-15(16-4-6-17(27)7-5-16)33-26(34)20-3-2-12-29-25(20)30-13-18-8-11-22(35-18)19-9-10-21-23(19)24(28)32-14-31-21;1-28-15-9-7-14(8-10-15)11-22-19-18-17(21)12-25(20(18)24-13-23-19)29(26,27)16-5-3-2-4-6-16;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8;8-7-6-4(9)1-2-5(6)10-3-11-7;3-2(4,5)1-6;1-3-2/h2-15,17-19H,16H2,1H3,(H,34,35)(H,38,40)(H2,33,36,37);2-9,11-12,14-15H,10,13H2,1H3,(H,29,30)(H,33,34)(H2,28,31,32);2-10,12-13H,11H2,1H3,(H,22,23,24);1-7H;1-7H,(H2,14,15,16);1,3H,2H2;1H;/t19-;15-;;;;;;/m00....../s1
• InChIKey: RYYJQHLETJKZAS-JQOKDDBUSA-N
• XLogP: 22.33
• TPSA: 535.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2830.99
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde (CID 160768111) is 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde is COc1ccc(CNc2ncnc3c2c(I)cn3S(=O)(=O)c2ccccc2)cc1.C[C@H](NC(=O)c1cccnc1NCc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)s1)c1ccc(F)cc1.C[C@H](NC(=O)c1cccnc1NCc1ccc(C2=CCc3ncnc(N)c32)s1)c1ccc(F)cc1.Clc1ncnc2c1C(I)=CC2.Nc1ncnc2c1c(I)cn2S(=O)(=O)c1ccccc1.O=CC(F)(F)F.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.O=S=O.

What is the InChIKey of 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde?

The InChIKey is RYYJQHLETJKZAS-JQOKDDBUSA-N. The full InChI is InChI=1S/C31H26FN7OS.C26H23FN6OS.C20H17IN4O3S.C12H7ClIN3O2S.C12H9IN4O2S.C7H4ClIN2.C2HF3O.O2S/c1-19(20-9-11-21(32)12-10-20)38-31(40)24-8-5-15-34-29(24)35-16-23-13-14-26(41-23)25-17-39(22-6-3-2-4-7-22)30-27(25)28(33)36-18-37-30;1-15(16-4-6-17(27)7-5-16)33-26(34)20-3-2-12-29-25(20)30-13-18-8-11-22(35-18)19-9-10-21-23(19)24(28)32-14-31-21;1-28-15-9-7-14(8-10-15)11-22-19-18-17(21)12-25(20(18)24-13-23-19)29(26,27)16-5-3-2-4-6-16;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8;8-7-6-4(9)1-2-5(6)10-3-11-7;3-2(4,5)1-6;1-3-2/h2-15,17-19H,16H2,1H3,(H,34,35)(H,38,40)(H2,33,36,37);2-9,11-12,14-15H,10,13H2,1H3,(H,29,30)(H,33,34)(H2,28,31,32);2-10,12-13H,11H2,1H3,(H,22,23,24);1-7H;1-7H,(H2,14,15,16);1,3H,2H2;1H;/t19-;15-;;;;;;/m00....../s1.

What are the key properties of 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde?

2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde has a molecular weight of 2830.99 g/mol, XLogP of 22.33, 25 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-7H-cyclopenta[d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;2-[[5-(4-amino-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-(benzenesulfonyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-5-iodo-7H-cyclopenta[d]pyrimidine;sulfur dioxide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).