(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol

C20H27BrFN5O3 — CID 163239334

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCCC(F)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27BrFN5O3/c21-13-10-27(19-15(13)18(23)24-11-25-19)20-17(29)16(28)14(30-20)6-2-1-3-7-26-8-4-5-12(22)9-26/h2,6,10-12,14,16-17,20,28-29H,1,3-5,7-9H2,(H2,23,24,25)/b6-2+/t12?,14-,16-,17-,20-/m1/s1
InChIKeyHGXMRDNOWZGHFE-NFUHSAPESA-N
MW484.37 g/mol
LogP2.17
Rot. Bonds6

About (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol (PubChem CID 163239334) has the molecular formula C20H27BrFN5O3 and a molecular weight of 484.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol
PubChem CID163239334
Molecular FormulaC20H27BrFN5O3
Molecular Weight484.37 g/mol
Exact Mass483.13
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCCC(F)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27BrFN5O3/c21-13-10-27(19-15(13)18(23)24-11-25-19)20-17(29)16(28)14(30-20)6-2-1-3-7-26-8-4-5-12(22)9-26/h2,6,10-12,14,16-17,20,28-29H,1,3-5,7-9H2,(H2,23,24,25)/b6-2+/t12?,14-,16-,17-,20-/m1/s1
InChIKeyHGXMRDNOWZGHFE-NFUHSAPESA-N
XLogP2.17
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol (CID 163239334) is (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol is Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCCC(F)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol?
The InChIKey is HGXMRDNOWZGHFE-NFUHSAPESA-N. The full InChI is InChI=1S/C20H27BrFN5O3/c21-13-10-27(19-15(13)18(23)24-11-25-19)20-17(29)16(28)14(30-20)6-2-1-3-7-26-8-4-5-12(22)9-26/h2,6,10-12,14,16-17,20,28-29H,1,3-5,7-9H2,(H2,23,24,25)/b6-2+/t12?,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol has a molecular weight of 484.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol is sourced from PubChem (CID 163239334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).