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

C23H23N5O2 — CID 20608709

IUPACN-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3ccccc3)cc12
InChIInChI=1S/C23H23N5O2/c1-16(29)24-12-13-25-22-20-14-18(15-30-19-10-6-3-7-11-19)26-23(20)28-21(27-22)17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyYEILGUWCFCOQCW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.75
Rot. Bonds8

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

N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 20608709) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID20608709
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3ccccc3)cc12
InChIInChI=1S/C23H23N5O2/c1-16(29)24-12-13-25-22-20-14-18(15-30-19-10-6-3-7-11-19)26-23(20)28-21(27-22)17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyYEILGUWCFCOQCW-UHFFFAOYSA-N
XLogP3.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.75
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-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 20608709) is N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3ccccc3)cc12.
What is the InChIKey of N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is YEILGUWCFCOQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16(29)24-12-13-25-22-20-14-18(15-30-19-10-6-3-7-11-19)26-23(20)28-21(27-22)17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 20608709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).