N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C23H22BrN5O2 — CID 10152049

IUPACN-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(Br)c3)cc12
InChIInChI=1S/C23H22BrN5O2/c1-15(30)25-10-11-26-22-20-13-18(14-31-19-9-5-8-17(24)12-19)27-23(20)29-21(28-22)16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFEOAXJOVUBGLCE-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.51
Rot. Bonds8

About N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10152049) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID10152049
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC NameN-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(Br)c3)cc12
InChIInChI=1S/C23H22BrN5O2/c1-15(30)25-10-11-26-22-20-13-18(14-31-19-9-5-8-17(24)12-19)27-23(20)29-21(28-22)16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFEOAXJOVUBGLCE-UHFFFAOYSA-N
XLogP4.51
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10152049) is N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(Br)c3)cc12.
What is the InChIKey of N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is FEOAXJOVUBGLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-15(30)25-10-11-26-22-20-13-18(14-31-19-9-5-8-17(24)12-19)27-23(20)29-21(28-22)16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 480.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(3-bromophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10152049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).