2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C116H141BrCl3N41O22 — CID 160544523

About 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 160544523) has the molecular formula C116H141BrCl3N41O22 and a molecular weight of 2647.93 g/mol. Its IUPAC name is 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 160544523
• Molecular Formula: C116H141BrCl3N41O22
• Molecular Weight: 2647.93 g/mol
• Exact Mass: 2643.94
• IUPAC Name: 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCC(=O)CCc1nccc(N)n1.CC(C)(C)OC(=O)NCC(=O)CCc1nccc(N)n1.CC(C)(C)OC(=O)NCC(=O)O.CCC(=O)NCc1nccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)n1.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(Nc2ccnc(CNC(=O)CN)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.N#Cc1nccc(N)n1.NCc1nccc(N)n1
• InChI: InChI=1S/C29H32ClN9O5.C23H23ClN10O3.C21H21BrClN5O4.2C13H20N4O3.C7H13NO4.C5H8N4.C5H4N4/c1-7-22(40)32-14-21-31-12-11-20(33-21)34-26-35-24-23(36(26)5)25(41)38(27(42)37(24)6)15-16-13-17-18(30)9-8-10-19(17)39(16)28(43)44-29(2,3)4;1-32-19-20(31-22(32)30-16-6-7-26-17(29-16)10-27-18(35)9-25)33(2)23(37)34(21(19)36)11-12-8-13-14(24)4-3-5-15(13)28-12;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;2*1-13(2,3)20-12(19)16-8-9(18)4-5-11-15-7-6-10(14)17-11;1-7(2,3)12-6(11)8-4-5(9)10;2*6-3-5-8-2-1-4(7)9-5/h8-13H,7,14-15H2,1-6H3,(H,32,40)(H,31,33,34,35);3-8,28H,9-11,25H2,1-2H3,(H,27,35)(H,26,29,30,31);6-9H,10H2,1-5H3;2*6-7H,4-5,8H2,1-3H3,(H,16,19)(H2,14,15,17);4H2,1-3H3,(H,8,11)(H,9,10);1-2H,3,6H2,(H2,7,8,9);1-2H,(H2,7,8,9)
• InChIKey: QXFZXFVGMZHIJD-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 866.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 56
• Rotatable Bonds: 29
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.93
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The IUPAC name of 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 160544523) is 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

What is the SMILES notation for 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The canonical SMILES for 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NCC(=O)CCc1nccc(N)n1.CC(C)(C)OC(=O)NCC(=O)CCc1nccc(N)n1.CC(C)(C)OC(=O)NCC(=O)O.CCC(=O)NCc1nccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)n1.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(Nc2ccnc(CNC(=O)CN)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.N#Cc1nccc(N)n1.NCc1nccc(N)n1.

What is the InChIKey of 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

The InChIKey is QXFZXFVGMZHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O5.C23H23ClN10O3.C21H21BrClN5O4.2C13H20N4O3.C7H13NO4.C5H8N4.C5H4N4/c1-7-22(40)32-14-21-31-12-11-20(33-21)34-26-35-24-23(36(26)5)25(41)38(27(42)37(24)6)15-16-13-17-18(30)9-8-10-19(17)39(16)28(43)44-29(2,3)4;1-32-19-20(31-22(32)30-16-6-7-26-17(29-16)10-27-18(35)9-25)33(2)23(37)34(21(19)36)11-12-8-13-14(24)4-3-5-15(13)28-12;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;2*1-13(2,3)20-12(19)16-8-9(18)4-5-11-15-7-6-10(14)17-11;1-7(2,3)12-6(11)8-4-5(9)10;2*6-3-5-8-2-1-4(7)9-5/h8-13H,7,14-15H2,1-6H3,(H,32,40)(H,31,33,34,35);3-8,28H,9-11,25H2,1-2H3,(H,27,35)(H,26,29,30,31);6-9H,10H2,1-5H3;2*6-7H,4-5,8H2,1-3H3,(H,16,19)(H2,14,15,17);4H2,1-3H3,(H,8,11)(H,9,10);1-2H,3,6H2,(H2,7,8,9);1-2H,(H2,7,8,9).

What are the key properties of 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?

2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 2647.93 g/mol, XLogP of 10.01, 29 rotatable bonds, 15 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]acetamide;2-(aminomethyl)pyrimidin-4-amine;4-aminopyrimidine-2-carbonitrile;bis(tert-butyl N-[4-(4-aminopyrimidin-2-yl)-2-oxobutyl]carbamate);tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[[2-[(propanoylamino)methyl]pyrimidin-4-yl]amino]purin-1-yl]methyl]indole-1-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 160544523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).