3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid

C24H21ClN8O2 — CID 57335706

IUPAC3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(=O)O)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H21ClN8O2/c1-32-13-15(11-29-32)14-8-16-17(12-28-23(16)27-10-14)19-9-21(31-24(26)30-19)33(7-6-22(34)35)20-5-3-2-4-18(20)25/h2-5,8-13H,6-7H2,1H3,(H,27,28)(H,34,35)(H2,26,30,31)
InChIKeyZQSBQAMOFDFBKE-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.27
Rot. Bonds7

About 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid

3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid (PubChem CID 57335706) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid
PubChem CID57335706
Molecular FormulaC24H21ClN8O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(=O)O)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H21ClN8O2/c1-32-13-15(11-29-32)14-8-16-17(12-28-23(16)27-10-14)19-9-21(31-24(26)30-19)33(7-6-22(34)35)20-5-3-2-4-18(20)25/h2-5,8-13H,6-7H2,1H3,(H,27,28)(H,34,35)(H2,26,30,31)
InChIKeyZQSBQAMOFDFBKE-UHFFFAOYSA-N
XLogP4.27
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid?
The IUPAC name of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid (CID 57335706) is 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid is Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(=O)O)c5ccccc5Cl)nc(N)n4)c3c2)cn1.
What is the InChIKey of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid?
The InChIKey is ZQSBQAMOFDFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c1-32-13-15(11-29-32)14-8-16-17(12-28-23(16)27-10-14)19-9-21(31-24(26)30-19)33(7-6-22(34)35)20-5-3-2-4-18(20)25/h2-5,8-13H,6-7H2,1H3,(H,27,28)(H,34,35)(H2,26,30,31).
What are the key properties of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid?
3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid has a molecular weight of 488.94 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-2-chloroanilino)propanoic acid is sourced from PubChem (CID 57335706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).