2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde

C14H9ClFN3O — CID 88854214

IUPAC2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
SMILESCc1cc2c(C=O)nc(-c3ccc(Cl)c(F)c3)nc2[nH]1
InChIInChI=1S/C14H9ClFN3O/c1-7-4-9-12(6-20)18-13(19-14(9)17-7)8-2-3-10(15)11(16)5-8/h2-6H,1H3,(H,17,18,19)
InChIKeyREXNOGRISUMJBB-UHFFFAOYSA-N
MW289.70 g/mol
LogP3.54
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde

2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde (PubChem CID 88854214) has the molecular formula C14H9ClFN3O and a molecular weight of 289.70 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
PubChem CID88854214
Molecular FormulaC14H9ClFN3O
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
SMILESCc1cc2c(C=O)nc(-c3ccc(Cl)c(F)c3)nc2[nH]1
InChIInChI=1S/C14H9ClFN3O/c1-7-4-9-12(6-20)18-13(19-14(9)17-7)8-2-3-10(15)11(16)5-8/h2-6H,1H3,(H,17,18,19)
InChIKeyREXNOGRISUMJBB-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 135072036
4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
CID 49761641
6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 59753689
methyl 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 68158743
2-(4-chloro-3-fluorophenyl)-4,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 68164501
2-(4-chloro-3-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
CID 88854123
6-chloro-N-(4-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423103
6-Chloro-1-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423105
6-chloro-N-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423107
6-chloro-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423113
6-chloro-N-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423119
6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 142971272

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde (CID 88854214) is 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde is Cc1cc2c(C=O)nc(-c3ccc(Cl)c(F)c3)nc2[nH]1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
The InChIKey is REXNOGRISUMJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O/c1-7-4-9-12(6-20)18-13(19-14(9)17-7)8-2-3-10(15)11(16)5-8/h2-6H,1H3,(H,17,18,19).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde?
2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde has a molecular weight of 289.70 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 88854214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).