5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid

C29H23N7O4 — CID 67136739

IUPAC5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(NCc4cccnc4)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1O
InChIInChI=1S/C29H23N7O4/c1-40-26-13-23-22(12-25(26)37)28(33-21-7-8-24-19(11-21)16-32-36(24)29(38)39)35-27(34-23)18-5-2-6-20(10-18)31-15-17-4-3-9-30-14-17/h2-14,16,31,37H,15H2,1H3,(H,38,39)(H,33,34,35)
InChIKeySEBDOYNVUDDEBU-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.64
Rot. Bonds7

About 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid

5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid (PubChem CID 67136739) has the molecular formula C29H23N7O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
PubChem CID67136739
Molecular FormulaC29H23N7O4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(NCc4cccnc4)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1O
InChIInChI=1S/C29H23N7O4/c1-40-26-13-23-22(12-25(26)37)28(33-21-7-8-24-19(11-21)16-32-36(24)29(38)39)35-27(34-23)18-5-2-6-20(10-18)31-15-17-4-3-9-30-14-17/h2-14,16,31,37H,15H2,1H3,(H,38,39)(H,33,34,35)
InChIKeySEBDOYNVUDDEBU-UHFFFAOYSA-N
XLogP5.64
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The IUPAC name of 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid (CID 67136739) is 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid is COc1cc2nc(-c3cccc(NCc4cccnc4)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1O.
What is the InChIKey of 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?
The InChIKey is SEBDOYNVUDDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O4/c1-40-26-13-23-22(12-25(26)37)28(33-21-7-8-24-19(11-21)16-32-36(24)29(38)39)35-27(34-23)18-5-2-6-20(10-18)31-15-17-4-3-9-30-14-17/h2-14,16,31,37H,15H2,1H3,(H,38,39)(H,33,34,35).
What are the key properties of 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid?
5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid has a molecular weight of 533.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 67136739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).