tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate

C27H39FN6O4Sn — CID 140655598

IUPACtert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN6O4.3CH3.Sn/c1-14(2)12-30(23(32)35-24(3,4)5)8-9-31-18(27-19-20(26)28-22(25)29-21(19)31)11-15-6-7-16-17(10-15)34-13-33-16;;;;/h7,10,14H,8-9,11-13H2,1-5H3,(H2,26,28,29);3*1H3;
InChIKeyMVVZUSOBMQHTJG-UHFFFAOYSA-N
MW649.36 g/mol
LogP4.31
Rot. Bonds8

About tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (PubChem CID 140655598) has the molecular formula C27H39FN6O4Sn and a molecular weight of 649.36 g/mol. Its IUPAC name is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
PubChem CID140655598
Molecular FormulaC27H39FN6O4Sn
Molecular Weight649.36 g/mol
Exact Mass650.20
IUPAC Nametert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN6O4.3CH3.Sn/c1-14(2)12-30(23(32)35-24(3,4)5)8-9-31-18(27-19-20(26)28-22(25)29-21(19)31)11-15-6-7-16-17(10-15)34-13-33-16;;;;/h7,10,14H,8-9,11-13H2,1-5H3,(H2,26,28,29);3*1H3;
InChIKeyMVVZUSOBMQHTJG-UHFFFAOYSA-N
XLogP4.31
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate with MolForge

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Related Compounds

9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 448965
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
CID 11562562
8-Benzo(1,3)Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
CID 448976
8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-
CID 448968
2-Fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11539274
2-Fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11627094
2-Fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
CID 11661053
(2R)-2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 53788948
(E)-9-(But-2-en-1-yl)-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 44376524
Benzo[1,3]dioxol-5-ylmethyl-(3-benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-amine
CID 650840
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
CID 2155099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (CID 140655598) is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CCn1c(Cc2cc3c(cc2[Sn](C)(C)C)OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?
The InChIKey is MVVZUSOBMQHTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN6O4.3CH3.Sn/c1-14(2)12-30(23(32)35-24(3,4)5)8-9-31-18(27-19-20(26)28-22(25)29-21(19)31)11-15-6-7-16-17(10-15)34-13-33-16;;;;/h7,10,14H,8-9,11-13H2,1-5H3,(H2,26,28,29);3*1H3;.
What are the key properties of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate has a molecular weight of 649.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 140655598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).