2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid

C20H26N6O4 — CID 59442142

IUPAC2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESCNCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC)c(OCC(=O)O)c3)c12
InChIInChI=1S/C20H26N6O4/c1-21-6-7-26(2)10-13-9-22-19-18(13)20(24-12-23-19)25-14-4-5-15(29-3)16(8-14)30-11-17(27)28/h4-5,8-9,12,21H,6-7,10-11H2,1-3H3,(H,27,28)(H2,22,23,24,25)
InChIKeyHUJAFONSPZAAHI-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.82
Rot. Bonds11

About 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid

2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid (PubChem CID 59442142) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid
PubChem CID59442142
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESCNCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC)c(OCC(=O)O)c3)c12
InChIInChI=1S/C20H26N6O4/c1-21-6-7-26(2)10-13-9-22-19-18(13)20(24-12-23-19)25-14-4-5-15(29-3)16(8-14)30-11-17(27)28/h4-5,8-9,12,21H,6-7,10-11H2,1-3H3,(H,27,28)(H2,22,23,24,25)
InChIKeyHUJAFONSPZAAHI-UHFFFAOYSA-N
XLogP1.82
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid (CID 59442142) is 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid is CNCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC)c(OCC(=O)O)c3)c12.
What is the InChIKey of 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The InChIKey is HUJAFONSPZAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-21-6-7-26(2)10-13-9-22-19-18(13)20(24-12-23-19)25-14-4-5-15(29-3)16(8-14)30-11-17(27)28/h4-5,8-9,12,21H,6-7,10-11H2,1-3H3,(H,27,28)(H2,22,23,24,25).
What are the key properties of 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?
2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid has a molecular weight of 414.47 g/mol, XLogP of 1.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 59442142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).