N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C27H23N5O5 — CID 131965819

IUPACN-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESC#C[C@]1(CO)O[C@@H](n2ccc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)C[C@@H]1O
InChIInChI=1S/C27H23N5O5/c1-2-27(16-33)20(34)15-21(37-27)32-14-13-19-22(28-24(35)17-9-5-3-6-10-17)29-26(30-23(19)32)31-25(36)18-11-7-4-8-12-18/h1,3-14,20-21,33-34H,15-16H2,(H2,28,29,30,31,35,36)/t20-,21+,27+/m0/s1
InChIKeyUOSXRGMHARXGGZ-FYQCMVGJSA-N
MW497.51 g/mol
LogP2.58
Rot. Bonds6

About N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 131965819) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID131965819
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESC#C[C@]1(CO)O[C@@H](n2ccc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)C[C@@H]1O
InChIInChI=1S/C27H23N5O5/c1-2-27(16-33)20(34)15-21(37-27)32-14-13-19-22(28-24(35)17-9-5-3-6-10-17)29-26(30-23(19)32)31-25(36)18-11-7-4-8-12-18/h1,3-14,20-21,33-34H,15-16H2,(H2,28,29,30,31,35,36)/t20-,21+,27+/m0/s1
InChIKeyUOSXRGMHARXGGZ-FYQCMVGJSA-N
XLogP2.58
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide 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

N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 57269450
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485
propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 175677832
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
N-[2-benzamido-9-[1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl]oxyethyl]purin-6-yl]benzamide
CID 71196369
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
CID 161305232
CID 161305232
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652

Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 131965819) is N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is C#C[C@]1(CO)O[C@@H](n2ccc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)C[C@@H]1O.
What is the InChIKey of N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is UOSXRGMHARXGGZ-FYQCMVGJSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-2-27(16-33)20(34)15-21(37-27)32-14-13-19-22(28-24(35)17-9-5-3-6-10-17)29-26(30-23(19)32)31-25(36)18-11-7-4-8-12-18/h1,3-14,20-21,33-34H,15-16H2,(H2,28,29,30,31,35,36)/t20-,21+,27+/m0/s1.
What are the key properties of N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 497.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzamido-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 131965819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).