3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

C22H30N6O2 — CID 58741125

IUPAC3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCOCCNCCN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H30N6O2/c1-30-12-8-24-7-11-27-9-5-17(6-10-27)28-14-19(16-3-2-4-18(29)13-16)20-21(23)25-15-26-22(20)28/h2-4,13-15,17,24,29H,5-12H2,1H3,(H2,23,25,26)
InChIKeyZQBWZBRMVKIDLW-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.26
Rot. Bonds8

About 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 58741125) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
PubChem CID58741125
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCOCCNCCN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H30N6O2/c1-30-12-8-24-7-11-27-9-5-17(6-10-27)28-14-19(16-3-2-4-18(29)13-16)20-21(23)25-15-26-22(20)28/h2-4,13-15,17,24,29H,5-12H2,1H3,(H2,23,25,26)
InChIKeyZQBWZBRMVKIDLW-UHFFFAOYSA-N
XLogP2.26
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792861
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
7-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792910
4-[4-amino-7-[1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792918
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 166871957
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The IUPAC name of 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 58741125) is 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is COCCNCCN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The InChIKey is ZQBWZBRMVKIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-30-12-8-24-7-11-27-9-5-17(6-10-27)28-14-19(16-3-2-4-18(29)13-16)20-21(23)25-15-26-22(20)28/h2-4,13-15,17,24,29H,5-12H2,1H3,(H2,23,25,26).
What are the key properties of 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 410.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[1-[2-(2-methoxyethylamino)ethyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 58741125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).