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ABQNNDNKWYIFBG-UHFFFAOYSA-N

C28H25N7O3 — CID 90386174

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-oxo-4-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N7O3/c1-38-25(37)11-10-24(36)32-22-15-20(16-29-17-22)27-33-28(31-18-21-9-5-6-13-30-21)26-23(12-14-35(26)34-27)19-7-3-2-4-8-19/h2-9,12-17H,10-11,18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyABQNNDNKWYIFBG-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.36
Rot. Bonds9

About ABQNNDNKWYIFBG-UHFFFAOYSA-N

ABQNNDNKWYIFBG-UHFFFAOYSA-N (PubChem CID 90386174) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 4-oxo-4-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]butanoate.

Molecular Properties

Compound NameABQNNDNKWYIFBG-UHFFFAOYSA-N
PubChem CID90386174
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Namemethyl 4-oxo-4-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N7O3/c1-38-25(37)11-10-24(36)32-22-15-20(16-29-17-22)27-33-28(31-18-21-9-5-6-13-30-21)26-23(12-14-35(26)34-27)19-7-3-2-4-8-19/h2-9,12-17H,10-11,18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyABQNNDNKWYIFBG-UHFFFAOYSA-N
XLogP4.36
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ABQNNDNKWYIFBG-UHFFFAOYSA-N?
The IUPAC name of ABQNNDNKWYIFBG-UHFFFAOYSA-N (CID 90386174) is methyl 4-oxo-4-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]butanoate.
What is the SMILES notation for ABQNNDNKWYIFBG-UHFFFAOYSA-N?
The canonical SMILES for ABQNNDNKWYIFBG-UHFFFAOYSA-N is COC(=O)CCC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of ABQNNDNKWYIFBG-UHFFFAOYSA-N?
The InChIKey is ABQNNDNKWYIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-38-25(37)11-10-24(36)32-22-15-20(16-29-17-22)27-33-28(31-18-21-9-5-6-13-30-21)26-23(12-14-35(26)34-27)19-7-3-2-4-8-19/h2-9,12-17H,10-11,18H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of ABQNNDNKWYIFBG-UHFFFAOYSA-N?
ABQNNDNKWYIFBG-UHFFFAOYSA-N has a molecular weight of 507.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ABQNNDNKWYIFBG-UHFFFAOYSA-N is sourced from PubChem (CID 90386174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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