9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine

C56H68BIN12O4 — CID 160788448

IUPAC9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccccc2CN2CCCC2)OC1(C)C.COc1nc2c(N)nc(C)nc2n1Cc1cccc(-c2ccccc2CN2CCCC2)c1.COc1nc2c(N)nc(C)nc2n1Cc1cccc(I)c1
InChIInChI=1S/C25H28N6O.C17H26BNO2.C14H14IN5O/c1-17-27-23(26)22-24(28-17)31(25(29-22)32-2)15-18-8-7-10-19(14-18)21-11-4-3-9-20(21)16-30-12-5-6-13-30;1-16(2)17(3,4)21-18(20-16)15-10-6-5-9-14(15)13-19-11-7-8-12-19;1-8-17-12(16)11-13(18-8)20(14(19-11)21-2)7-9-4-3-5-10(15)6-9/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H2,26,27,28);5-6,9-10H,7-8,11-13H2,1-4H3;3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeySBNHJFUIWZHUBW-UHFFFAOYSA-N
MW1110.96 g/mol
LogP9.00
Rot. Bonds12

About 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine

9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 160788448) has the molecular formula C56H68BIN12O4 and a molecular weight of 1110.96 g/mol. Its IUPAC name is 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID160788448
Molecular FormulaC56H68BIN12O4
Molecular Weight1110.96 g/mol
Exact Mass1110.46
IUPAC Name9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccccc2CN2CCCC2)OC1(C)C.COc1nc2c(N)nc(C)nc2n1Cc1cccc(-c2ccccc2CN2CCCC2)c1.COc1nc2c(N)nc(C)nc2n1Cc1cccc(I)c1
InChIInChI=1S/C25H28N6O.C17H26BNO2.C14H14IN5O/c1-17-27-23(26)22-24(28-17)31(25(29-22)32-2)15-18-8-7-10-19(14-18)21-11-4-3-9-20(21)16-30-12-5-6-13-30;1-16(2)17(3,4)21-18(20-16)15-10-6-5-9-14(15)13-19-11-7-8-12-19;1-8-17-12(16)11-13(18-8)20(14(19-11)21-2)7-9-4-3-5-10(15)6-9/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H2,26,27,28);5-6,9-10H,7-8,11-13H2,1-4H3;3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeySBNHJFUIWZHUBW-UHFFFAOYSA-N
XLogP9.00
TPSA182.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.96
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine with MolForge

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Related Compounds

2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123940426
2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
CID 58234533
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
2-[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethyl]isoindole-1,3-dione
CID 58552054
9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234541
methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
CID 58551985
1-[[3-[[6-amino-8-methoxy-2-(6-methylheptoxy)purin-9-yl]methyl]phenyl]methyl]pyrrolidin-2-one
CID 167226336
9-benzyl-8-bromo-2-chloropurin-6-amine;9-benzyl-2-chloro-8-methoxypurin-6-amine;carbanide;yttrium
CID 161232784
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 11143376

Frequently Asked Questions

What is the IUPAC name of 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 160788448) is 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is CC1(C)OB(c2ccccc2CN2CCCC2)OC1(C)C.COc1nc2c(N)nc(C)nc2n1Cc1cccc(-c2ccccc2CN2CCCC2)c1.COc1nc2c(N)nc(C)nc2n1Cc1cccc(I)c1.
What is the InChIKey of 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is SBNHJFUIWZHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O.C17H26BNO2.C14H14IN5O/c1-17-27-23(26)22-24(28-17)31(25(29-22)32-2)15-18-8-7-10-19(14-18)21-11-4-3-9-20(21)16-30-12-5-6-13-30;1-16(2)17(3,4)21-18(20-16)15-10-6-5-9-14(15)13-19-11-7-8-12-19;1-8-17-12(16)11-13(18-8)20(14(19-11)21-2)7-9-4-3-5-10(15)6-9/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H2,26,27,28);5-6,9-10H,7-8,11-13H2,1-4H3;3-6H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 1110.96 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 160788448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).