4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid

C24H24N4O2 — CID 155287862

IUPAC4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESC#Cc1cc(C)c(-c2c(C3=CCC(C(=O)O)CC3)c3c(C)ncnc3n2C)c(C)n1
InChIInChI=1S/C24H24N4O2/c1-6-18-11-13(2)19(15(4)27-18)22-21(16-7-9-17(10-8-16)24(29)30)20-14(3)25-12-26-23(20)28(22)5/h1,7,11-12,17H,8-10H2,2-5H3,(H,29,30)
InChIKeyBBNKYUJRHQRQJX-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.20
Rot. Bonds3

About 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid

4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 155287862) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID155287862
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESC#Cc1cc(C)c(-c2c(C3=CCC(C(=O)O)CC3)c3c(C)ncnc3n2C)c(C)n1
InChIInChI=1S/C24H24N4O2/c1-6-18-11-13(2)19(15(4)27-18)22-21(16-7-9-17(10-8-16)24(29)30)20-14(3)25-12-26-23(20)28(22)5/h1,7,11-12,17H,8-10H2,2-5H3,(H,29,30)
InChIKeyBBNKYUJRHQRQJX-UHFFFAOYSA-N
XLogP4.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 155287862) is 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid is C#Cc1cc(C)c(-c2c(C3=CCC(C(=O)O)CC3)c3c(C)ncnc3n2C)c(C)n1.
What is the InChIKey of 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BBNKYUJRHQRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-6-18-11-13(2)19(15(4)27-18)22-21(16-7-9-17(10-8-16)24(29)30)20-14(3)25-12-26-23(20)28(22)5/h1,7,11-12,17H,8-10H2,2-5H3,(H,29,30).
What are the key properties of 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid?
4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155287862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).