[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

C21H25N5O4 — CID 118286451

IUPAC[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIInChI=1S/C21H25N5O4/c1-3-29-17-13-14(20(27)26-9-11-28-12-10-26)5-6-16(17)23-21-24-18-15(7-8-22-18)19(25-21)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyXCQZSMPJFKRMEC-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.97
Rot. Bonds7

About [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone

[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 118286451) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
PubChem CID118286451
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIInChI=1S/C21H25N5O4/c1-3-29-17-13-14(20(27)26-9-11-28-12-10-26)5-6-16(17)23-21-24-18-15(7-8-22-18)19(25-21)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyXCQZSMPJFKRMEC-UHFFFAOYSA-N
XLogP2.97
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone (CID 118286451) is [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1.
What is the InChIKey of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is XCQZSMPJFKRMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-29-17-13-14(20(27)26-9-11-28-12-10-26)5-6-16(17)23-21-24-18-15(7-8-22-18)19(25-21)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone?
[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 411.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118286451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).