7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

C15H15BrClN3O3 — CID 163239207

IUPAC7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESC=C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H15BrClN3O3/c1-4-8-10-11(23-15(2,3)22-10)14(21-8)20-5-7(16)9-12(17)18-6-19-13(9)20/h4-6,8,10-11,14H,1H2,2-3H3/t8-,10-,11-,14-/m1/s1
InChIKeyPQRYFKNSKWGVRH-IDTAVKCVSA-N
MW400.66 g/mol
LogP3.45
Rot. Bonds2

About 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 163239207) has the molecular formula C15H15BrClN3O3 and a molecular weight of 400.66 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID163239207
Molecular FormulaC15H15BrClN3O3
Molecular Weight400.66 g/mol
Exact Mass399.00
IUPAC Name7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
SMILESC=C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H15BrClN3O3/c1-4-8-10-11(23-15(2,3)22-10)14(21-8)20-5-7(16)9-12(17)18-6-19-13(9)20/h4-6,8,10-11,14H,1H2,2-3H3/t8-,10-,11-,14-/m1/s1
InChIKeyPQRYFKNSKWGVRH-IDTAVKCVSA-N
XLogP3.45
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 167462119
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 122482624
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
CID 118119797
7-[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 10504781
tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163239263
(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 10774585
[(3aR,6R,6aS)-6-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
CID 167678915
7-[(3aR,4R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 146347428
(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde;[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;deuterioethane
CID 165097278

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (CID 163239207) is 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is C=C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is PQRYFKNSKWGVRH-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H15BrClN3O3/c1-4-8-10-11(23-15(2,3)22-10)14(21-8)20-5-7(16)9-12(17)18-6-19-13(9)20/h4-6,8,10-11,14H,1H2,2-3H3/t8-,10-,11-,14-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 400.66 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 163239207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).