(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol

C20H25N5O2 — CID 139449593

IUPAC(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N5O2/c21-19-15-8-10-25(20(15)24-12-23-19)16-11-13(17(26)18(16)27)5-1-2-6-14-7-3-4-9-22-14/h3-4,7-10,12-13,16-18,26-27H,1-2,5-6,11H2,(H2,21,23,24)/t13-,16+,17+,18-/m0/s1
InChIKeyRKHVNHJLZJDQOV-LIRZEXBASA-N
MW367.45 g/mol
LogP2.10
Rot. Bonds6

About (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol (PubChem CID 139449593) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
PubChem CID139449593
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2ccccn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N5O2/c21-19-15-8-10-25(20(15)24-12-23-19)16-11-13(17(26)18(16)27)5-1-2-6-14-7-3-4-9-22-14/h3-4,7-10,12-13,16-18,26-27H,1-2,5-6,11H2,(H2,21,23,24)/t13-,16+,17+,18-/m0/s1
InChIKeyRKHVNHJLZJDQOV-LIRZEXBASA-N
XLogP2.10
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol (CID 139449593) is (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCCCc2ccccn2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol?
The InChIKey is RKHVNHJLZJDQOV-LIRZEXBASA-N. The full InChI is InChI=1S/C20H25N5O2/c21-19-15-8-10-25(20(15)24-12-23-19)16-11-13(17(26)18(16)27)5-1-2-6-14-7-3-4-9-22-14/h3-4,7-10,12-13,16-18,26-27H,1-2,5-6,11H2,(H2,21,23,24)/t13-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol has a molecular weight of 367.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol is sourced from PubChem (CID 139449593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).