6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C66H88BClI2N26O2 — CID 158883223

IUPAC6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1CC(N)CC2.CCn1c(-c2ccc(C)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H27N9.C16H21IN8.C12H18BNO2.C9H16N4.C7H6ClIN4/c1-5-30-21(15-7-6-14(4)23-10-15)27-18-19(24-12-25-22(18)30)26-16-8-9-17-28-29-20(13(2)3)31(17)11-16;1-4-24-15-12(21-16(24)17)13(18-8-19-15)20-10-5-6-11-22-23-14(9(2)3)25(11)7-10;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-6(2)9-12-11-8-4-3-7(10)5-13(8)9;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h6-7,10,12-13,16H,5,8-9,11H2,1-4H3,(H,24,25,26);8-10H,4-7H2,1-3H3,(H,18,19,20);6-8H,1-5H3;6-7H,3-5,10H2,1-2H3;3H,2H2,1H3
InChIKeyJDHBUNDARLVVIX-UHFFFAOYSA-N
MW1577.68 g/mol
LogP10.42
Rot. Bonds12

About 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 158883223) has the molecular formula C66H88BClI2N26O2 and a molecular weight of 1577.68 g/mol. Its IUPAC name is 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound Name6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID158883223
Molecular FormulaC66H88BClI2N26O2
Molecular Weight1577.68 g/mol
Exact Mass1576.55
IUPAC Name6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1CC(N)CC2.CCn1c(-c2ccc(C)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H27N9.C16H21IN8.C12H18BNO2.C9H16N4.C7H6ClIN4/c1-5-30-21(15-7-6-14(4)23-10-15)27-18-19(24-12-25-22(18)30)26-16-8-9-17-28-29-20(13(2)3)31(17)11-16;1-4-24-15-12(21-16(24)17)13(18-8-19-15)20-10-5-6-11-22-23-14(9(2)3)25(11)7-10;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-6(2)9-12-11-8-4-3-7(10)5-13(8)9;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h6-7,10,12-13,16H,5,8-9,11H2,1-4H3,(H,24,25,26);8-10H,4-7H2,1-3H3,(H,18,19,20);6-8H,1-5H3;6-7H,3-5,10H2,1-2H3;3H,2H2,1H3
InChIKeyJDHBUNDARLVVIX-UHFFFAOYSA-N
XLogP10.42
TPSA317.25 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms98
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.68
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 158883223) is 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is CC(C)c1nnc2n1CC(N)CC2.CCn1c(-c2ccc(C)nc2)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.CCn1c(I)nc2c(NC3CCc4nnc(C(C)C)n4C3)ncnc21.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is JDHBUNDARLVVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9.C16H21IN8.C12H18BNO2.C9H16N4.C7H6ClIN4/c1-5-30-21(15-7-6-14(4)23-10-15)27-18-19(24-12-25-22(18)30)26-16-8-9-17-28-29-20(13(2)3)31(17)11-16;1-4-24-15-12(21-16(24)17)13(18-8-19-15)20-10-5-6-11-22-23-14(9(2)3)25(11)7-10;1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-6(2)9-12-11-8-4-3-7(10)5-13(8)9;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h6-7,10,12-13,16H,5,8-9,11H2,1-4H3,(H,24,25,26);8-10H,4-7H2,1-3H3,(H,18,19,20);6-8H,1-5H3;6-7H,3-5,10H2,1-2H3;3H,2H2,1H3.
What are the key properties of 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 1577.68 g/mol, XLogP of 10.42, 12 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-ethyl-8-iodopurine;9-ethyl-8-iodo-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;9-ethyl-8-(6-methyl-3-pyridinyl)-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)purin-6-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 158883223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).