2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C22H16ClN5O4 — CID 70817541

IUPAC2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H16ClN5O4/c23-15-3-1-13(2-4-15)5-19(29)27-16-6-14(7-24-8-16)21(32)18-10-28(11-20(30)31)22-17(18)9-25-12-26-22/h1-4,6-10,12H,5,11H2,(H,27,29)(H,30,31)
InChIKeyHFZZIZPBGYESJE-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.98
Rot. Bonds7

About 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 70817541) has the molecular formula C22H16ClN5O4 and a molecular weight of 449.85 g/mol. Its IUPAC name is 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID70817541
Molecular FormulaC22H16ClN5O4
Molecular Weight449.85 g/mol
Exact Mass449.09
IUPAC Name2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H16ClN5O4/c23-15-3-1-13(2-4-15)5-19(29)27-16-6-14(7-24-8-16)21(32)18-10-28(11-20(30)31)22-17(18)9-25-12-26-22/h1-4,6-10,12H,5,11H2,(H,27,29)(H,30,31)
InChIKeyHFZZIZPBGYESJE-UHFFFAOYSA-N
XLogP2.98
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 70817658
2-(3-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683720
1-(4-chlorophenyl)-3-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]urea
CID 70817714
2-[5-[5-[2-(4-chlorophenyl)ethenylamino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylacetamide
CID 150105590
2-(2,5-difluorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683713
2-(3-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 90683738
N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 66571443
2-(2,4-difluorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683714
2-(4-chlorophenyl)-N-[5-[7-[3-[2-(2,2-dimethyldodecan-3-yloxy)propan-2-yl]oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 150292107
2-(5-propan-2-ylpyrazol-1-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683826
2-(4-chlorophenyl)-N-[2-oxo-5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-1H-pyridin-3-yl]acetamide
CID 121331846
2-(2-cyclopropyloxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683597

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 70817541) is 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is HFZZIZPBGYESJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O4/c23-15-3-1-13(2-4-15)5-19(29)27-16-6-14(7-24-8-16)21(32)18-10-28(11-20(30)31)22-17(18)9-25-12-26-22/h1-4,6-10,12H,5,11H2,(H,27,29)(H,30,31).
What are the key properties of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 449.85 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 70817541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).