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

C17H24N4O2 — CID 155176034

IUPAC7-[(4R,5R)-4-ethyl-2,2-dimethyl-5-(2-methylprop-2-enyl)-1,3-dioxolan-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C(C)C[C@H]1OC(C)(C)O[C@@]1(CC)n1ccc2c(N)ncnc21
InChIInChI=1S/C17H24N4O2/c1-6-17(13(9-11(2)3)22-16(4,5)23-17)21-8-7-12-14(18)19-10-20-15(12)21/h7-8,10,13H,2,6,9H2,1,3-5H3,(H2,18,19,20)/t13-,17-/m1/s1
InChIKeyWYDOBJKBIIAGFU-CXAGYDPISA-N
MW316.41 g/mol
LogP3.19
Rot. Bonds4

About 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

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 (PubChem CID 155176034) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(4R,5R)-4-ethyl-2,2-dimethyl-5-(2-methylprop-2-enyl)-1,3-dioxolan-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155176034
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name7-[(4R,5R)-4-ethyl-2,2-dimethyl-5-(2-methylprop-2-enyl)-1,3-dioxolan-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C(C)C[C@H]1OC(C)(C)O[C@@]1(CC)n1ccc2c(N)ncnc21
InChIInChI=1S/C17H24N4O2/c1-6-17(13(9-11(2)3)22-16(4,5)23-17)21-8-7-12-14(18)19-10-20-15(12)21/h7-8,10,13H,2,6,9H2,1,3-5H3,(H2,18,19,20)/t13-,17-/m1/s1
InChIKeyWYDOBJKBIIAGFU-CXAGYDPISA-N
XLogP3.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]ethanol
CID 123194851
(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol
CID 129152209
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-[(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
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-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 141429263
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-hydroxypropyl)-3-methyloxolane-3,4-diol
CID 71487534
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,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
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C[C@H]1OC(C)(C)O[C@@]1(CC)n1ccc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is WYDOBJKBIIAGFU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24N4O2/c1-6-17(13(9-11(2)3)22-16(4,5)23-17)21-8-7-12-14(18)19-10-20-15(12)21/h7-8,10,13H,2,6,9H2,1,3-5H3,(H2,18,19,20)/t13-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 316.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155176034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).