1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C110H157F2N29O10S3Sn5 — CID 158664901

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nccc21.CC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21.CC(C)CNCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H24N5O2S.2C19H22FN6O2.C19H23N6O2S.C18H21N6O2S.15CH3.5Sn/c1-20(2,3)11-22-8-9-25-14-6-7-23-18(21)17(14)24-19(25)28-13-4-5-15-16(10-13)27-12-26-15;1-11(2)22-6-3-7-26-15(23-16-17(21)24-19(20)25-18(16)26)9-12-4-5-13-14(8-12)28-10-27-13;1-11(2)9-22-5-6-26-15(23-16-17(21)24-19(20)25-18(16)26)8-12-3-4-13-14(7-12)28-10-27-13;1-19(2,3)9-21-6-7-25-17-15(16(20)22-10-23-17)24-18(25)28-12-4-5-13-14(8-12)27-11-26-13;1-11(2)20-6-3-7-24-17-15(16(19)21-9-22-17)23-18(24)27-12-4-5-13-14(8-12)26-10-25-13;;;;;;;;;;;;;;;;;;;;/h5-7,10,22H,8-9,11-12H2,1-3H3,(H2,21,23);5,8,11,22H,3,6-7,9-10H2,1-2H3,(H2,21,24,25);4,7,11,22H,5-6,8-10H2,1-2H3,(H2,21,24,25);5,8,10,21H,6-7,9,11H2,1-3H3,(H2,20,22,23);5,8-9,11,20H,3,6-7,10H2,1-2H3,(H2,19,21,22);15*1H3;;;;;
InChIKeyIDFMYBTUOTYFLL-UHFFFAOYSA-N
MW2773.41 g/mol
LogP16.22
Rot. Bonds38

About 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 158664901) has the molecular formula C110H157F2N29O10S3Sn5 and a molecular weight of 2773.41 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID158664901
Molecular FormulaC110H157F2N29O10S3Sn5
Molecular Weight2773.41 g/mol
Exact Mass2777.69
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nccc21.CC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21.CC(C)CNCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H24N5O2S.2C19H22FN6O2.C19H23N6O2S.C18H21N6O2S.15CH3.5Sn/c1-20(2,3)11-22-8-9-25-14-6-7-23-18(21)17(14)24-19(25)28-13-4-5-15-16(10-13)27-12-26-15;1-11(2)22-6-3-7-26-15(23-16-17(21)24-19(20)25-18(16)26)9-12-4-5-13-14(8-12)28-10-27-13;1-11(2)9-22-5-6-26-15(23-16-17(21)24-19(20)25-18(16)26)8-12-3-4-13-14(7-12)28-10-27-13;1-19(2,3)9-21-6-7-25-17-15(16(20)22-10-23-17)24-18(25)28-12-4-5-13-14(8-12)27-11-26-13;1-11(2)20-6-3-7-24-17-15(16(19)21-9-22-17)23-18(24)27-12-4-5-13-14(8-12)26-10-25-13;;;;;;;;;;;;;;;;;;;;/h5-7,10,22H,8-9,11-12H2,1-3H3,(H2,21,23);5,8,11,22H,3,6-7,9-10H2,1-2H3,(H2,21,24,25);4,7,11,22H,5-6,8-10H2,1-2H3,(H2,21,24,25);5,8,10,21H,6-7,9,11H2,1-3H3,(H2,20,22,23);5,8-9,11,20H,3,6-7,10H2,1-2H3,(H2,19,21,22);15*1H3;;;;;
InChIKeyIDFMYBTUOTYFLL-UHFFFAOYSA-N
XLogP16.22
TPSA487.66 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002773.41
LogP ≤ 516.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 158664901) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nccc21.CC(C)(C)CNCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21.CC(C)CNCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCCn1c(Sc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is IDFMYBTUOTYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O2S.2C19H22FN6O2.C19H23N6O2S.C18H21N6O2S.15CH3.5Sn/c1-20(2,3)11-22-8-9-25-14-6-7-23-18(21)17(14)24-19(25)28-13-4-5-15-16(10-13)27-12-26-15;1-11(2)22-6-3-7-26-15(23-16-17(21)24-19(20)25-18(16)26)9-12-4-5-13-14(8-12)28-10-27-13;1-11(2)9-22-5-6-26-15(23-16-17(21)24-19(20)25-18(16)26)8-12-3-4-13-14(7-12)28-10-27-13;1-19(2,3)9-21-6-7-25-17-15(16(20)22-10-23-17)24-18(25)28-12-4-5-13-14(8-12)27-11-26-13;1-11(2)20-6-3-7-24-17-15(16(19)21-9-22-17)23-18(24)27-12-4-5-13-14(8-12)26-10-25-13;;;;;;;;;;;;;;;;;;;;/h5-7,10,22H,8-9,11-12H2,1-3H3,(H2,21,23);5,8,11,22H,3,6-7,9-10H2,1-2H3,(H2,21,24,25);4,7,11,22H,5-6,8-10H2,1-2H3,(H2,21,24,25);5,8,10,21H,6-7,9,11H2,1-3H3,(H2,20,22,23);5,8-9,11,20H,3,6-7,10H2,1-2H3,(H2,19,21,22);15*1H3;;;;;.
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 2773.41 g/mol, XLogP of 16.22, 38 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 158664901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).