7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C21H32ClIN4O3Si — CID 174041995

IUPAC7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(I)c4c(N)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C21H32ClIN4O3Si/c1-20(2,3)31(6,7)28-10-11-8-13(16-15(11)29-21(4,5)30-16)27-9-12(23)14-17(24)25-19(22)26-18(14)27/h9,11,13,15-16H,8,10H2,1-7H3,(H2,24,25,26)/t11-,13-,15-,16+/m1/s1
InChIKeyWVOHTVLRNFNKAA-CUBALJKWSA-N
MW578.96 g/mol
LogP5.37
Rot. Bonds4

About 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174041995) has the molecular formula C21H32ClIN4O3Si and a molecular weight of 578.96 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID174041995
Molecular FormulaC21H32ClIN4O3Si
Molecular Weight578.96 g/mol
Exact Mass578.10
IUPAC Name7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(I)c4c(N)nc(Cl)nc43)[C@@H]2O1
InChIInChI=1S/C21H32ClIN4O3Si/c1-20(2,3)31(6,7)28-10-11-8-13(16-15(11)29-21(4,5)30-16)27-9-12(23)14-17(24)25-19(22)26-18(14)27/h9,11,13,15-16H,8,10H2,1-7H3,(H2,24,25,26)/t11-,13-,15-,16+/m1/s1
InChIKeyWVOHTVLRNFNKAA-CUBALJKWSA-N
XLogP5.37
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 174041995) is 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](n3cc(I)c4c(N)nc(Cl)nc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WVOHTVLRNFNKAA-CUBALJKWSA-N. The full InChI is InChI=1S/C21H32ClIN4O3Si/c1-20(2,3)31(6,7)28-10-11-8-13(16-15(11)29-21(4,5)30-16)27-9-12(23)14-17(24)25-19(22)26-18(14)27/h9,11,13,15-16H,8,10H2,1-7H3,(H2,24,25,26)/t11-,13-,15-,16+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 578.96 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174041995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).