2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

C26H25ClF2N4O4 — CID 156759853

About 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (PubChem CID 156759853) has the molecular formula C26H25ClF2N4O4 and a molecular weight of 530.96 g/mol. Its IUPAC name is 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
• PubChem CID: 156759853
• Molecular Formula: C26H25ClF2N4O4
• Molecular Weight: 530.96 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
• SMILES: CCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)c(F)c43)ncn2)cc(Cl)c1C(=O)O
• InChI: InChI=1S/C26H25ClF2N4O4/c1-4-7-37-21-10-15(9-17(27)23(21)26(34)35)19-12-22(32-13-31-19)30-5-6-33-14(2)8-16-20(36-3)11-18(28)24(29)25(16)33/h8-13H,4-7H2,1-3H3,(H,34,35)(H,30,31,32)
• InChIKey: XNNMWZVBXHIYLR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.96
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?

The IUPAC name of 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (CID 156759853) is 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.

What is the SMILES notation for 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?

The canonical SMILES for 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is CCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)c(F)c43)ncn2)cc(Cl)c1C(=O)O.

What is the InChIKey of 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?

The InChIKey is XNNMWZVBXHIYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4/c1-4-7-37-21-10-15(9-17(27)23(21)26(34)35)19-12-22(32-13-31-19)30-5-6-33-14(2)8-16-20(36-3)11-18(28)24(29)25(16)33/h8-13H,4-7H2,1-3H3,(H,34,35)(H,30,31,32).

What are the key properties of 2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?

2-chloro-4-[6-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid has a molecular weight of 530.96 g/mol, XLogP of 5.95, 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-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is sourced from PubChem (CID 156759853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).