2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

C26H27ClN4O4 — CID 135333461

About 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (PubChem CID 135333461) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
• PubChem CID: 135333461
• Molecular Formula: C26H27ClN4O4
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
• SMILES: CCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cccc43)ncn2)cc(Cl)c1C(=O)O
• InChI: InChI=1S/C26H27ClN4O4/c1-4-10-35-23-13-17(12-19(27)25(23)26(32)33)20-14-24(30-15-29-20)28-8-9-31-16(2)11-18-21(31)6-5-7-22(18)34-3/h5-7,11-15H,4,8-10H2,1-3H3,(H,32,33)(H,28,29,30)
• InChIKey: APJBKOLCUAUVRA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (CID 135333461) is 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.

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

The canonical SMILES for 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is CCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cccc43)ncn2)cc(Cl)c1C(=O)O.

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

The InChIKey is APJBKOLCUAUVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-4-10-35-23-13-17(12-19(27)25(23)26(32)33)20-14-24(30-15-29-20)28-8-9-31-16(2)11-18-21(31)6-5-7-22(18)34-3/h5-7,11-15H,4,8-10H2,1-3H3,(H,32,33)(H,28,29,30).

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

2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid has a molecular weight of 494.98 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is sourced from PubChem (CID 135333461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).