7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H21Cl2FN6O4S — CID 164516150

About 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516150) has the molecular formula C32H21Cl2FN6O4S and a molecular weight of 675.53 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516150
• Molecular Formula: C32H21Cl2FN6O4S
• Molecular Weight: 675.53 g/mol
• Exact Mass: 674.07
• IUPAC Name: 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(Cl)c(Nc4cncc(F)c4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C32H21Cl2FN6O4S/c1-15-7-21(30-29(38-15)23(14-46-30)32(43)44)20-8-17(33)3-4-26(20)45-6-5-41-16(2)39-25-10-24(34)28(22(11-36)27(25)31(41)42)40-19-9-18(35)12-37-13-19/h3-4,7-10,12-14,40H,5-6H2,1-2H3,(H,43,44)
• InChIKey: WANYWEPVLVGYAU-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 143.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.53
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516150) is 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(Cl)c(Nc4cncc(F)c4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is WANYWEPVLVGYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl2FN6O4S/c1-15-7-21(30-29(38-15)23(14-46-30)32(43)44)20-8-17(33)3-4-26(20)45-6-5-41-16(2)39-25-10-24(34)28(22(11-36)27(25)31(41)42)40-19-9-18(35)12-37-13-19/h3-4,7-10,12-14,40H,5-6H2,1-2H3,(H,43,44).

What are the key properties of 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 675.53 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[7-chloro-5-cyano-6-[(5-fluoro-3-pyridinyl)amino]-2-methyl-4-oxoquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).