4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C27H26FN5O3 — CID 135333699

IUPAC4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCOc1cc(F)cc2c1cc(C#N)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H26FN5O3/c1-16(2)8-18-9-17(4-5-21(18)27(34)35)23-13-26(32-15-31-23)30-6-7-33-20(14-29)12-22-24(33)10-19(28)11-25(22)36-3/h4-5,9-13,15-16H,6-8H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyCWKCCNQSHYBDIS-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.13
Rot. Bonds9

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

4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135333699) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135333699
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCOc1cc(F)cc2c1cc(C#N)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H26FN5O3/c1-16(2)8-18-9-17(4-5-21(18)27(34)35)23-13-26(32-15-31-23)30-6-7-33-20(14-29)12-22-24(33)10-19(28)11-25(22)36-3/h4-5,9-13,15-16H,6-8H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyCWKCCNQSHYBDIS-UHFFFAOYSA-N
XLogP5.13
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid with MolForge

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Related Compounds

4-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333561
4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135334091
2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333191
4-[6-[2-(2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333352
2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333737
2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156760038
N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
CID 135333560
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 137308166
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 156760031
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
ethyl 3-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]prop-2-ynoate
CID 135333545

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135333699) is 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is COc1cc(F)cc2c1cc(C#N)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1.
What is the InChIKey of 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is CWKCCNQSHYBDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-16(2)8-18-9-17(4-5-21(18)27(34)35)23-13-26(32-15-31-23)30-6-7-33-20(14-29)12-22-24(33)10-19(28)11-25(22)36-3/h4-5,9-13,15-16H,6-8H2,1-3H3,(H,34,35)(H,30,31,32).
What are the key properties of 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 487.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135333699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).