2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

C21H18N4O3 — CID 44565833

IUPAC2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCOc1cccc(-c2cn(-c3ccc(CC(=O)O)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C21H18N4O3/c1-28-16-4-2-3-14(10-16)17-11-25(21-19(17)20(22)23-12-24-21)15-7-5-13(6-8-15)9-18(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,23,24)
InChIKeyRITVGOCDMOWMEO-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 44565833) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID44565833
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCOc1cccc(-c2cn(-c3ccc(CC(=O)O)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C21H18N4O3/c1-28-16-4-2-3-14(10-16)17-11-25(21-19(17)20(22)23-12-24-21)15-7-5-13(6-8-15)9-18(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,23,24)
InChIKeyRITVGOCDMOWMEO-UHFFFAOYSA-N
XLogP3.31
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]acetic acid?
The IUPAC name of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (CID 44565833) is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is COc1cccc(-c2cn(-c3ccc(CC(=O)O)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]acetic acid?
The InChIKey is RITVGOCDMOWMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-28-16-4-2-3-14(10-16)17-11-25(21-19(17)20(22)23-12-24-21)15-7-5-13(6-8-15)9-18(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,23,24).
What are the key properties of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 44565833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).