2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol

C24H32N6O3 — CID 166090791

IUPAC2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2OCCO)CC1
InChIInChI=1S/C24H32N6O3/c1-28-8-10-29(11-9-28)21-5-4-19(15-22(21)33-14-12-31)26-24-25-16-18-6-7-30(23(18)27-24)17-20-3-2-13-32-20/h4-7,15-16,20,31H,2-3,8-14,17H2,1H3,(H,25,26,27)
InChIKeyGORLHMUTVPEQDS-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol

2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol (PubChem CID 166090791) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol
PubChem CID166090791
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2OCCO)CC1
InChIInChI=1S/C24H32N6O3/c1-28-8-10-29(11-9-28)21-5-4-19(15-22(21)33-14-12-31)26-24-25-16-18-6-7-30(23(18)27-24)17-20-3-2-13-32-20/h4-7,15-16,20,31H,2-3,8-14,17H2,1H3,(H,25,26,27)
InChIKeyGORLHMUTVPEQDS-UHFFFAOYSA-N
XLogP2.48
TPSA87.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol (CID 166090791) is 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol is CN1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2OCCO)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol?
The InChIKey is GORLHMUTVPEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-28-8-10-29(11-9-28)21-5-4-19(15-22(21)33-14-12-31)26-24-25-16-18-6-7-30(23(18)27-24)17-20-3-2-13-32-20/h4-7,15-16,20,31H,2-3,8-14,17H2,1H3,(H,25,26,27).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol?
2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol has a molecular weight of 452.56 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol is sourced from PubChem (CID 166090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).