4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C25H23ClN4O5 — CID 135333443

IUPAC4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c5c(cc(Cl)c43)OCO5)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H23ClN4O5/c1-3-33-20-9-15(4-5-16(20)25(31)32)19-11-22(29-12-28-19)27-6-7-30-14(2)8-17-23(30)18(26)10-21-24(17)35-13-34-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyYZEMEOYOJGMYJN-UHFFFAOYSA-N
MW494.94 g/mol
LogP5.00
Rot. Bonds8

About 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 135333443) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID135333443
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c5c(cc(Cl)c43)OCO5)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H23ClN4O5/c1-3-33-20-9-15(4-5-16(20)25(31)32)19-11-22(29-12-28-19)27-6-7-30-14(2)8-17-23(30)18(26)10-21-24(17)35-13-34-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyYZEMEOYOJGMYJN-UHFFFAOYSA-N
XLogP5.00
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 135333443) is 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c5c(cc(Cl)c43)OCO5)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is YZEMEOYOJGMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-3-33-20-9-15(4-5-16(20)25(31)32)19-11-22(29-12-28-19)27-6-7-30-14(2)8-17-23(30)18(26)10-21-24(17)35-13-34-21/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 494.94 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 135333443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).