2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

C26H23ClFN5O4 — CID 135333853

IUPAC2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
SMILESCCCOc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)c(Cl)c1C(=O)O
InChIInChI=1S/C26H23ClFN5O4/c1-3-10-37-21-6-4-16(24(27)23(21)26(34)35)19-12-22(32-14-31-19)30-8-9-33-15(13-29)11-17-20(36-2)7-5-18(28)25(17)33/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyLUSHXKGKKUDSMY-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.37
Rot. Bonds10

About 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid

2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (PubChem CID 135333853) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
PubChem CID135333853
Molecular FormulaC26H23ClFN5O4
Molecular Weight523.95 g/mol
Exact Mass523.14
IUPAC Name2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
SMILESCCCOc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)c(Cl)c1C(=O)O
InChIInChI=1S/C26H23ClFN5O4/c1-3-10-37-21-6-4-16(24(27)23(21)26(34)35)19-12-22(32-14-31-19)30-8-9-33-15(13-29)11-17-20(36-2)7-5-18(28)25(17)33/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyLUSHXKGKKUDSMY-UHFFFAOYSA-N
XLogP5.37
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?
The IUPAC name of 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid (CID 135333853) is 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid.
What is the SMILES notation for 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?
The canonical SMILES for 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is CCCOc1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)c(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?
The InChIKey is LUSHXKGKKUDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c1-3-10-37-21-6-4-16(24(27)23(21)26(34)35)19-12-22(32-14-31-19)30-8-9-33-15(13-29)11-17-20(36-2)7-5-18(28)25(17)33/h4-7,11-12,14H,3,8-10H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid?
2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid has a molecular weight of 523.95 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid is sourced from PubChem (CID 135333853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).