2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C19H17FN4O3 — CID 134537980

IUPAC2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(F)C(=O)Nc1cc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)ccc1C
InChIInChI=1S/C19H17FN4O3/c1-4-14-23-16(15-12(19(26)27)8-21-17(15)24-14)11-6-5-9(2)13(7-11)22-18(25)10(3)20/h5-8H,3-4H2,1-2H3,(H,22,25)(H,26,27)(H,21,23,24)
InChIKeyMPXXTWNZBFCUCI-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.62
Rot. Bonds5

About 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134537980) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134537980
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(F)C(=O)Nc1cc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)ccc1C
InChIInChI=1S/C19H17FN4O3/c1-4-14-23-16(15-12(19(26)27)8-21-17(15)24-14)11-6-5-9(2)13(7-11)22-18(25)10(3)20/h5-8H,3-4H2,1-2H3,(H,22,25)(H,26,27)(H,21,23,24)
InChIKeyMPXXTWNZBFCUCI-UHFFFAOYSA-N
XLogP3.62
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134537980) is 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is C=C(F)C(=O)Nc1cc(-c2nc(CC)nc3[nH]cc(C(=O)O)c23)ccc1C.
What is the InChIKey of 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is MPXXTWNZBFCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-4-14-23-16(15-12(19(26)27)8-21-17(15)24-14)11-6-5-9(2)13(7-11)22-18(25)10(3)20/h5-8H,3-4H2,1-2H3,(H,22,25)(H,26,27)(H,21,23,24).
What are the key properties of 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 368.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134537980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).