oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone

C27H25N5O4 — CID 134282866

IUPACoxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NCC3CCCN3C(=O)C3CO3)c12
InChIInChI=1S/C27H25N5O4/c33-24(17-8-10-20(11-9-17)36-19-6-2-1-3-7-19)21-14-29-26-23(21)25(30-16-31-26)28-13-18-5-4-12-32(18)27(34)22-15-35-22/h1-3,6-11,14,16,18,22H,4-5,12-13,15H2,(H2,28,29,30,31)
InChIKeyDUZZWKKJLDRSJM-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.78
Rot. Bonds8

About oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone

oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 134282866) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID134282866
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Nameoxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NCC3CCCN3C(=O)C3CO3)c12
InChIInChI=1S/C27H25N5O4/c33-24(17-8-10-20(11-9-17)36-19-6-2-1-3-7-19)21-14-29-26-23(21)25(30-16-31-26)28-13-18-5-4-12-32(18)27(34)22-15-35-22/h1-3,6-11,14,16,18,22H,4-5,12-13,15H2,(H2,28,29,30,31)
InChIKeyDUZZWKKJLDRSJM-UHFFFAOYSA-N
XLogP3.78
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 134283021
1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone
CID 134283007
1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone
CID 134283199
[2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate
CID 134283581
[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
CID 134296346
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283126
methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate
CID 134283040
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
CID 134283094
1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
CID 159174907

Frequently Asked Questions

What is the IUPAC name of oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone (CID 134282866) is oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NCC3CCCN3C(=O)C3CO3)c12.
What is the InChIKey of oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DUZZWKKJLDRSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-24(17-8-10-20(11-9-17)36-19-6-2-1-3-7-19)21-14-29-26-23(21)25(30-16-31-26)28-13-18-5-4-12-32(18)27(34)22-15-35-22/h1-3,6-11,14,16,18,22H,4-5,12-13,15H2,(H2,28,29,30,31).
What are the key properties of oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone?
oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 483.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-yl-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134282866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).