5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid

C21H18ClFN4O3S — CID 156759988

About 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid

5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 156759988) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 156759988
• Molecular Formula: C21H18ClFN4O3S
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.08
• IUPAC Name: 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: COc1cccc2c1c(Cl)c(C)n2CCNc1cc(-c2cc(F)c(C(=O)O)s2)ncn1
• InChI: InChI=1S/C21H18ClFN4O3S/c1-11-19(22)18-14(4-3-5-15(18)30-2)27(11)7-6-24-17-9-13(25-10-26-17)16-8-12(23)20(31-16)21(28)29/h3-5,8-10H,6-7H2,1-2H3,(H,28,29)(H,24,25,26)
• InChIKey: NISDRALOPHXNGD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 156759988) is 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid is COc1cccc2c1c(Cl)c(C)n2CCNc1cc(-c2cc(F)c(C(=O)O)s2)ncn1.

What is the InChIKey of 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is NISDRALOPHXNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c1-11-19(22)18-14(4-3-5-15(18)30-2)27(11)7-6-24-17-9-13(25-10-26-17)16-8-12(23)20(31-16)21(28)29/h3-5,8-10H,6-7H2,1-2H3,(H,28,29)(H,24,25,26).

What are the key properties of 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?

5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 460.92 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 156759988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).