7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C17H20N4O2 — CID 155175938

IUPAC7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C[C@@]12C[C@@H]1C[C@@]1(n3ccc4c(N)ncnc43)OC(C)(C)O[C@H]21
InChIInChI=1S/C17H20N4O2/c1-4-16-7-10(16)8-17(14(16)22-15(2,3)23-17)21-6-5-11-12(18)19-9-20-13(11)21/h4-6,9-10,14H,1,7-8H2,2-3H3,(H2,18,19,20)/t10-,14-,16-,17-/m1/s1
InChIKeyHVDDXDFIPUPXPD-CMEAIPBUSA-N
MW312.37 g/mol
LogP2.41
Rot. Bonds2

About 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155175938) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155175938
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C[C@@]12C[C@@H]1C[C@@]1(n3ccc4c(N)ncnc43)OC(C)(C)O[C@H]21
InChIInChI=1S/C17H20N4O2/c1-4-16-7-10(16)8-17(14(16)22-15(2,3)23-17)21-6-5-11-12(18)19-9-20-13(11)21/h4-6,9-10,14H,1,7-8H2,2-3H3,(H2,18,19,20)/t10-,14-,16-,17-/m1/s1
InChIKeyHVDDXDFIPUPXPD-CMEAIPBUSA-N
XLogP2.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-[(3aR,4R,6R,6aS)-4-ethenyl-2,2,3a,4-tetramethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 146346298
7-[(1R,2S,4S,5R,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138688172
7-[(1R,2S,4S,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 164730670
7-[(3aS,6R,6aR)-6-ethenyl-2,2,6-trimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
CID 155176208
7-[(3aS,4S,6R,6aS)-4-ethenyl-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155165020
7-[(4R,5R)-4-ethyl-2,2-dimethyl-5-(2-methylprop-2-enyl)-1,3-dioxolan-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155176034
7-[(6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175156009
1-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]ethanol
CID 123194851
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-prop-2-enyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134416984
7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 141429263
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol
CID 129302089
7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166881992

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155175938) is 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is C=C[C@@]12C[C@@H]1C[C@@]1(n3ccc4c(N)ncnc43)OC(C)(C)O[C@H]21.
What is the InChIKey of 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HVDDXDFIPUPXPD-CMEAIPBUSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-16-7-10(16)8-17(14(16)22-15(2,3)23-17)21-6-5-11-12(18)19-9-20-13(11)21/h4-6,9-10,14H,1,7-8H2,2-3H3,(H2,18,19,20)/t10-,14-,16-,17-/m1/s1.
What are the key properties of 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 312.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,4R,6R)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155175938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).