2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine

C97H119BrCl2CuF10IN19O16 — CID 158327678

About 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine

2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine (PubChem CID 158327678) has the molecular formula C97H119BrCl2CuF10IN19O16 and a molecular weight of 2338.38 g/mol. Its IUPAC name is 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine.

Molecular Properties

• Compound Name: 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine
• PubChem CID: 158327678
• Molecular Formula: C97H119BrCl2CuF10IN19O16
• Molecular Weight: 2338.38 g/mol
• Exact Mass: 2334.58
• IUPAC Name: 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine
• SMILES: CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)O)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)OC)ccc3OC)c12.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(OC)c(C)c1.CCOC(=O)C(F)(F)c1ccc(OC)c(Cn2ccc3nc(N)nc(Cl)c32)c1.CO.COc1ccc(I)cc1C.Nc1nc(Cl)c2[nH]ccc2n1.[Cu]
• InChI: InChI=1S/C22H27F2N5O3.C21H25F2N5O3.C18H17ClF2N4O3.C12H14F2O3.C8H9IO.C6H5ClN4.C5H13N.C4H5BrF2O2.CH4O.Cu/c1-4-5-6-10-26-19-18-16(27-21(25)28-19)9-11-29(18)13-14-12-15(7-8-17(14)31-2)22(23,24)20(30)32-3;1-3-4-5-9-25-18-17-15(26-20(24)27-18)8-10-28(17)12-13-11-14(6-7-16(13)31-2)21(22,23)19(29)30;1-3-28-16(26)18(20,21)11-4-5-13(27-2)10(8-11)9-25-7-6-12-14(25)15(19)24-17(22)23-12;1-4-17-11(15)12(13,14)9-5-6-10(16-3)8(2)7-9;1-6-5-7(9)3-4-8(6)10-2;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;1-2-9-3(8)4(5,6)7;1-2;/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,25,26,27,28);6-8,10-11H,3-5,9,12H2,1-2H3,(H,29,30)(H3,24,25,26,27);4-8H,3,9H2,1-2H3,(H2,22,23,24);5-7H,4H2,1-3H3;3-5H,1-2H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;2H2,1H3;2H,1H3
• InChIKey: GPPLZFQQVXPDCA-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 496.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.38
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine?

The IUPAC name of 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine (CID 158327678) is 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine.

What is the SMILES notation for 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine?

The canonical SMILES for 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine is CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)O)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)OC)ccc3OC)c12.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(OC)c(C)c1.CCOC(=O)C(F)(F)c1ccc(OC)c(Cn2ccc3nc(N)nc(Cl)c32)c1.CO.COc1ccc(I)cc1C.Nc1nc(Cl)c2[nH]ccc2n1.[Cu].

What is the InChIKey of 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine?

The InChIKey is GPPLZFQQVXPDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3.C21H25F2N5O3.C18H17ClF2N4O3.C12H14F2O3.C8H9IO.C6H5ClN4.C5H13N.C4H5BrF2O2.CH4O.Cu/c1-4-5-6-10-26-19-18-16(27-21(25)28-19)9-11-29(18)13-14-12-15(7-8-17(14)31-2)22(23,24)20(30)32-3;1-3-4-5-9-25-18-17-15(26-20(24)27-18)8-10-28(17)12-13-11-14(6-7-16(13)31-2)21(22,23)19(29)30;1-3-28-16(26)18(20,21)11-4-5-13(27-2)10(8-11)9-25-7-6-12-14(25)15(19)24-17(22)23-12;1-4-17-11(15)12(13,14)9-5-6-10(16-3)8(2)7-9;1-6-5-7(9)3-4-8(6)10-2;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6;1-2-9-3(8)4(5,6)7;1-2;/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,25,26,27,28);6-8,10-11H,3-5,9,12H2,1-2H3,(H,29,30)(H3,24,25,26,27);4-8H,3,9H2,1-2H3,(H2,22,23,24);5-7H,4H2,1-3H3;3-5H,1-2H3;1-2,9H,(H2,8,10,11);2-6H2,1H3;2H2,1H3;2H,1H3;.

What are the key properties of 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine?

2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine has a molecular weight of 2338.38 g/mol, XLogP of 19.90, 36 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine is sourced from PubChem (CID 158327678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).