2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide

C23H23N5O3 — CID 10432113

IUPAC2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H23N5O3/c1-31-18-4-2-3-16(12-18)19-13-28(23-21(19)22(24)26-14-27-23)17-7-5-15(6-8-17)11-20(30)25-9-10-29/h2-8,12-14,29H,9-11H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyFPPFXZVOJMZPIB-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide

2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 10432113) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide
PubChem CID10432113
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H23N5O3/c1-31-18-4-2-3-16(12-18)19-13-28(23-21(19)22(24)26-14-27-23)17-7-5-15(6-8-17)11-20(30)25-9-10-29/h2-8,12-14,29H,9-11H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyFPPFXZVOJMZPIB-UHFFFAOYSA-N
XLogP2.33
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide (CID 10432113) is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide is COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1.
What is the InChIKey of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is FPPFXZVOJMZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-18-4-2-3-16(12-18)19-13-28(23-21(19)22(24)26-14-27-23)17-7-5-15(6-8-17)11-20(30)25-9-10-29/h2-8,12-14,29H,9-11H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide?
2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 10432113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).