5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H25N5O3 — CID 174732919

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCC1NCC1n1cc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChIInChI=1S/C22H25N5O3/c1-28-7-6-18-19(11-24-18)27-12-15(20-21(23)25-13-26-22(20)27)5-4-14-8-16(29-2)10-17(9-14)30-3/h8-10,12-13,18-19,24H,6-7,11H2,1-3H3,(H2,23,25,26)
InChIKeyCMNNSKCBARFFDY-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.98
Rot. Bonds6

About 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174732919) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID174732919
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCC1NCC1n1cc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChIInChI=1S/C22H25N5O3/c1-28-7-6-18-19(11-24-18)27-12-15(20-21(23)25-13-26-22(20)27)5-4-14-8-16(29-2)10-17(9-14)30-3/h8-10,12-13,18-19,24H,6-7,11H2,1-3H3,(H2,23,25,26)
InChIKeyCMNNSKCBARFFDY-UHFFFAOYSA-N
XLogP1.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one
CID 140659949
(3S,4R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162168079
(3R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58759382
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164788087
3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 170389432
1-[(3S)-1-(3-cyclobutylcyclobutyl)pyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167097011
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
CID 71698748
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 174732919) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is COCCC1NCC1n1cc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21.
What is the InChIKey of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CMNNSKCBARFFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-28-7-6-18-19(11-24-18)27-12-15(20-21(23)25-13-26-22(20)27)5-4-14-8-16(29-2)10-17(9-14)30-3/h8-10,12-13,18-19,24H,6-7,11H2,1-3H3,(H2,23,25,26).
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-7-[2-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174732919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).