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

C27H30N4O2 — CID 135333352

IUPAC4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H30N4O2/c1-17(2)12-21-14-20(8-9-22(21)27(32)33)24-15-26(30-16-29-24)28-10-11-31-19(4)13-23-18(3)6-5-7-25(23)31/h5-9,13-17H,10-12H2,1-4H3,(H,32,33)(H,28,29,30)
InChIKeyBEOVWENPDWIAHU-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.72
Rot. Bonds8

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

4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135333352) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135333352
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H30N4O2/c1-17(2)12-21-14-20(8-9-22(21)27(32)33)24-15-26(30-16-29-24)28-10-11-31-19(4)13-23-18(3)6-5-7-25(23)31/h5-9,13-17H,10-12H2,1-4H3,(H,32,33)(H,28,29,30)
InChIKeyBEOVWENPDWIAHU-UHFFFAOYSA-N
XLogP5.72
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135334091
4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333561
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-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135334105
N-[2-(2,4-dimethylindol-1-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 135333449
2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333598
2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333191
2-chloro-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propoxybenzoic acid
CID 135333461
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135333352) is 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is Cc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1.
What is the InChIKey of 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is BEOVWENPDWIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17(2)12-21-14-20(8-9-22(21)27(32)33)24-15-26(30-16-29-24)28-10-11-31-19(4)13-23-18(3)6-5-7-25(23)31/h5-9,13-17H,10-12H2,1-4H3,(H,32,33)(H,28,29,30).
What are the key properties of 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135333352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).