5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane

C114H113Br2Cl5I2N20O8 — CID 157379808

About 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane

5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane (PubChem CID 157379808) has the molecular formula C114H113Br2Cl5I2N20O8 and a molecular weight of 2482.17 g/mol. Its IUPAC name is 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane.

Molecular Properties

• Compound Name: 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane
• PubChem CID: 157379808
• Molecular Formula: C114H113Br2Cl5I2N20O8
• Molecular Weight: 2482.17 g/mol
• Exact Mass: 2476.39
• IUPAC Name: 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane
• SMILES: COc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5c(N)ncnc54)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2=O)cc1.ICCCCCI.Nc1ncnc2c1C=CC2.Nc1ncnc2c1ccn2-c1cc(Cl)c2c(c1)C1(CCCCC1)NC2=O.Nc1ncnc2c1ccn2-c1cc(Cl)c2c(c1)C1(CCCCC1)NC2=O
• InChI: InChI=1S/C27H26ClN5O2.C21H21BrClNO2.2C19H18ClN5O.C16H13BrClNO2.C7H7N3.C5H10I2/c1-35-19-7-5-17(6-8-19)15-33-26(34)23-21(27(33)10-3-2-4-11-27)13-18(14-22(23)28)32-12-9-20-24(29)30-16-31-25(20)32;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;2*20-14-9-11(25-7-4-12-16(21)22-10-23-17(12)25)8-13-15(14)18(26)24-19(13)5-2-1-3-6-19;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;8-7-5-2-1-3-6(5)9-4-10-7;6-4-2-1-3-5-7/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H2,29,30,31);5-8,11-12H,2-4,9-10,13H2,1H3;2*4,7-10H,1-3,5-6H2,(H,24,26)(H2,21,22,23);2-7H,8-9H2,1H3;1-2,4H,3H2,(H2,8,9,10);1-5H2
• InChIKey: BKSZXRWAXFDJCN-UHFFFAOYSA-N
• XLogP: 26.45
• TPSA: 368.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2482.17
LogP ≤ 5	26.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane?

The IUPAC name of 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane (CID 157379808) is 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane.

What is the SMILES notation for 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane?

The canonical SMILES for 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane is COc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5c(N)ncnc54)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2=O)cc1.ICCCCCI.Nc1ncnc2c1C=CC2.Nc1ncnc2c1ccn2-c1cc(Cl)c2c(c1)C1(CCCCC1)NC2=O.Nc1ncnc2c1ccn2-c1cc(Cl)c2c(c1)C1(CCCCC1)NC2=O.

What is the InChIKey of 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane?

The InChIKey is BKSZXRWAXFDJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2.C21H21BrClNO2.2C19H18ClN5O.C16H13BrClNO2.C7H7N3.C5H10I2/c1-35-19-7-5-17(6-8-19)15-33-26(34)23-21(27(33)10-3-2-4-11-27)13-18(14-22(23)28)32-12-9-20-24(29)30-16-31-25(20)32;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;2*20-14-9-11(25-7-4-12-16(21)22-10-23-17(12)25)8-13-15(14)18(26)24-19(13)5-2-1-3-6-19;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;8-7-5-2-1-3-6(5)9-4-10-7;6-4-2-1-3-5-7/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H2,29,30,31);5-8,11-12H,2-4,9-10,13H2,1H3;2*4,7-10H,1-3,5-6H2,(H,24,26)(H2,21,22,23);2-7H,8-9H2,1H3;1-2,4H,3H2,(H2,8,9,10);1-5H2.

What are the key properties of 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane?

5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane has a molecular weight of 2482.17 g/mol, XLogP of 26.45, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane is sourced from PubChem (CID 157379808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).