7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H24N6O2 — CID 134417084

IUPAC7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccnc(N)c1)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C21H24N6O2/c1-21(2)28-17-13(4-3-12-5-7-24-16(22)9-12)10-15(18(17)29-21)27-8-6-14-19(23)25-11-26-20(14)27/h3-9,11,13,15,17-18H,10H2,1-2H3,(H2,22,24)(H2,23,25,26)/b4-3+/t13-,15+,17+,18-/m0/s1
InChIKeyLWJCGVRAIKJPEW-WALIUZDESA-N
MW392.46 g/mol
LogP2.79
Rot. Bonds3

About 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134417084) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134417084
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccnc(N)c1)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C21H24N6O2/c1-21(2)28-17-13(4-3-12-5-7-24-16(22)9-12)10-15(18(17)29-21)27-8-6-14-19(23)25-11-26-20(14)27/h3-9,11,13,15,17-18H,10H2,1-2H3,(H2,22,24)(H2,23,25,26)/b4-3+/t13-,15+,17+,18-/m0/s1
InChIKeyLWJCGVRAIKJPEW-WALIUZDESA-N
XLogP2.79
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3aS,4R,6R,6aR)-6-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637654
7-[(E)-2-[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethenyl]quinoline
CID 126637443
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-[(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
[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
CID 135318307
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(5,6,7,8-tetrahydroquinolin-4-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175155949
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(4-pyridin-2-ylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139449548
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 140901720
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134417084) is 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](/C=C/c1ccnc(N)c1)C[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LWJCGVRAIKJPEW-WALIUZDESA-N. The full InChI is InChI=1S/C21H24N6O2/c1-21(2)28-17-13(4-3-12-5-7-24-16(22)9-12)10-15(18(17)29-21)27-8-6-14-19(23)25-11-26-20(14)27/h3-9,11,13,15,17-18H,10H2,1-2H3,(H2,22,24)(H2,23,25,26)/b4-3+/t13-,15+,17+,18-/m0/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 392.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-[(E)-2-(2-amino-4-pyridinyl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134417084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).