1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C28H40N6O3 — CID 58015866

IUPAC1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCOC(OCC)c1cc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2n1C(CC)CC
InChIInChI=1S/C28H40N6O3/c1-6-23(7-2)34-25(27(36-8-3)37-9-4)18-21-19-29-28(31-26(21)34)30-22-10-12-24(13-11-22)33-16-14-32(15-17-33)20(5)35/h10-13,18-19,23,27H,6-9,14-17H2,1-5H3,(H,29,30,31)
InChIKeyUJJSEKAPLWBJKX-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.28
Rot. Bonds11

About 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 58015866) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID58015866
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCOC(OCC)c1cc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2n1C(CC)CC
InChIInChI=1S/C28H40N6O3/c1-6-23(7-2)34-25(27(36-8-3)37-9-4)18-21-19-29-28(31-26(21)34)30-22-10-12-24(13-11-22)33-16-14-32(15-17-33)20(5)35/h10-13,18-19,23,27H,6-9,14-17H2,1-5H3,(H,29,30,31)
InChIKeyUJJSEKAPLWBJKX-UHFFFAOYSA-N
XLogP5.28
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 58015866) is 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CCOC(OCC)c1cc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2n1C(CC)CC.
What is the InChIKey of 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is UJJSEKAPLWBJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-6-23(7-2)34-25(27(36-8-3)37-9-4)18-21-19-29-28(31-26(21)34)30-22-10-12-24(13-11-22)33-16-14-32(15-17-33)20(5)35/h10-13,18-19,23,27H,6-9,14-17H2,1-5H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 508.67 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58015866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).