6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid

C25H17ClN6O4 — CID 164711437

IUPAC6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid
SMILESCn1cc2c(C(=O)O)cc(-c3cc(Cl)ccc3OCCn3cnc4cnc(C#N)cc4c3=O)cc2n1
InChIInChI=1S/C25H17ClN6O4/c1-31-12-20-18(25(34)35)6-14(7-21(20)30-31)17-8-15(26)2-3-23(17)36-5-4-32-13-29-22-11-28-16(10-27)9-19(22)24(32)33/h2-3,6-9,11-13H,4-5H2,1H3,(H,34,35)
InChIKeyKUPLUCJCVLKPGN-UHFFFAOYSA-N
MW500.90 g/mol
LogP3.65
Rot. Bonds6

About 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid

6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid (PubChem CID 164711437) has the molecular formula C25H17ClN6O4 and a molecular weight of 500.90 g/mol. Its IUPAC name is 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid
PubChem CID164711437
Molecular FormulaC25H17ClN6O4
Molecular Weight500.90 g/mol
Exact Mass500.10
IUPAC Name6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid
SMILESCn1cc2c(C(=O)O)cc(-c3cc(Cl)ccc3OCCn3cnc4cnc(C#N)cc4c3=O)cc2n1
InChIInChI=1S/C25H17ClN6O4/c1-31-12-20-18(25(34)35)6-14(7-21(20)30-31)17-8-15(26)2-3-23(17)36-5-4-32-13-29-22-11-28-16(10-27)9-19(22)24(32)33/h2-3,6-9,11-13H,4-5H2,1H3,(H,34,35)
InChIKeyKUPLUCJCVLKPGN-UHFFFAOYSA-N
XLogP3.65
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid?
The IUPAC name of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid (CID 164711437) is 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid.
What is the SMILES notation for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid?
The canonical SMILES for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid is Cn1cc2c(C(=O)O)cc(-c3cc(Cl)ccc3OCCn3cnc4cnc(C#N)cc4c3=O)cc2n1.
What is the InChIKey of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid?
The InChIKey is KUPLUCJCVLKPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6O4/c1-31-12-20-18(25(34)35)6-14(7-21(20)30-31)17-8-15(26)2-3-23(17)36-5-4-32-13-29-22-11-28-16(10-27)9-19(22)24(32)33/h2-3,6-9,11-13H,4-5H2,1H3,(H,34,35).
What are the key properties of 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid?
6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid has a molecular weight of 500.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylindazole-4-carboxylic acid is sourced from PubChem (CID 164711437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).