6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine

C18H16ClN3 — CID 90808745

IUPAC6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC)c2n1
InChIInChI=1S/C18H16ClN3/c1-3-9-22-16(10-13-5-7-15(19)8-6-13)11-14-12-20-17(4-2)21-18(14)22/h2,5-8,11-12H,3,9-10H2,1H3
InChIKeyUVOQYACPSAYPAS-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.07
Rot. Bonds4

About 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine

6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine (PubChem CID 90808745) has the molecular formula C18H16ClN3 and a molecular weight of 309.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine
PubChem CID90808745
Molecular FormulaC18H16ClN3
Molecular Weight309.80 g/mol
Exact Mass309.10
IUPAC Name6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC)c2n1
InChIInChI=1S/C18H16ClN3/c1-3-9-22-16(10-13-5-7-15(19)8-6-13)11-14-12-20-17(4-2)21-18(14)22/h2,5-8,11-12H,3,9-10H2,1H3
InChIKeyUVOQYACPSAYPAS-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 69375427
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10177030
1-[(4-chlorophenyl)methyl]-5-methylsulfanyl-2-propylpyrrolo[2,3-b]pyridine
CID 139789102
7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 69375849
7-ethyl-6-(iodomethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 142928982
7-(2,2-dimethylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 67563738
4-[2-[(4-chlorophenyl)methyl]-6-methylimidazo[4,5-b]pyridin-3-yl]butanenitrile
CID 82151993
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
5-chloro-2-ethynylpyrimidine
CID 71607290
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
3-[(4-chlorophenyl)methyl]-1-propylpyrimidine-2,4-dione
CID 55239205
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine (CID 90808745) is 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine is C#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine?
The InChIKey is UVOQYACPSAYPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3/c1-3-9-22-16(10-13-5-7-15(19)8-6-13)11-14-12-20-17(4-2)21-18(14)22/h2,5-8,11-12H,3,9-10H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine?
6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine has a molecular weight of 309.80 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 90808745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).