4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C23H20ClN7O3 — CID 144557918

IUPAC4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C23H20ClN7O3/c1-2-9-29(21-18-15(23(33)34)11-25-20(18)26-13-27-21)12-17-28-30-10-8-16(24)19(30)22(32)31(17)14-6-4-3-5-7-14/h3-8,10-11,13H,2,9,12H2,1H3,(H,33,34)(H,25,26,27)
InChIKeyCSTQTLONPCEQJC-UHFFFAOYSA-N
MW477.91 g/mol
LogP3.52
Rot. Bonds7

About 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 144557918) has the molecular formula C23H20ClN7O3 and a molecular weight of 477.91 g/mol. Its IUPAC name is 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID144557918
Molecular FormulaC23H20ClN7O3
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C23H20ClN7O3/c1-2-9-29(21-18-15(23(33)34)11-25-20(18)26-13-27-21)12-17-28-30-10-8-16(24)19(30)22(32)31(17)14-6-4-3-5-7-14/h3-8,10-11,13H,2,9,12H2,1H3,(H,33,34)(H,25,26,27)
InChIKeyCSTQTLONPCEQJC-UHFFFAOYSA-N
XLogP3.52
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 144557918) is 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]cc(C(=O)O)c12.
What is the InChIKey of 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is CSTQTLONPCEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3/c1-2-9-29(21-18-15(23(33)34)11-25-20(18)26-13-27-21)12-17-28-30-10-8-16(24)19(30)22(32)31(17)14-6-4-3-5-7-14/h3-8,10-11,13H,2,9,12H2,1H3,(H,33,34)(H,25,26,27).
What are the key properties of 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 477.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl-propylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144557918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).