4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C26H25N5O2 — CID 135333561

IUPAC4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H25N5O2/c1-17(2)11-20-12-18(7-8-22(20)26(32)33)23-14-25(30-16-29-23)28-9-10-31-21(15-27)13-19-5-3-4-6-24(19)31/h3-8,12-14,16-17H,9-11H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyPJVLYKJMLPVRNN-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.98
Rot. Bonds8

About 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135333561) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135333561
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H25N5O2/c1-17(2)11-20-12-18(7-8-22(20)26(32)33)23-14-25(30-16-29-23)28-9-10-31-21(15-27)13-19-5-3-4-6-24(19)31/h3-8,12-14,16-17H,9-11H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyPJVLYKJMLPVRNN-UHFFFAOYSA-N
XLogP4.98
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333699
4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333352
4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135334091
5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135333057
2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333115
2-(2-cyanoindol-1-yl)ethylcarbamic acid
CID 135333194
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
5-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 135333318
2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156760038
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
6-[6-[2-(2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1,2-benzoxazol-3-one
CID 135333251
2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333737

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135333561) is 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is PJVLYKJMLPVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17(2)11-20-12-18(7-8-22(20)26(32)33)23-14-25(30-16-29-23)28-9-10-31-21(15-27)13-19-5-3-4-6-24(19)31/h3-8,12-14,16-17H,9-11H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135333561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).