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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Related Compounds

5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090825
[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
2-chloro-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine
CID 166090821
6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 167514010
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163322009
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
8-(oxolan-2-ylmethyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374814
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213537
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol
CID 176715237

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).