7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C23H23ClN4O — CID 4245064

IUPAC7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-16-9-10-18(13-20(16)24)28-14-19(17-7-4-3-5-8-17)21-22(25-11-6-12-29-2)26-15-27-23(21)28/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,25,26,27)
InChIKeyMLARQIUYVVJKLG-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.50
Rot. Bonds7

About 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4245064) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4245064
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-16-9-10-18(13-20(16)24)28-14-19(17-7-4-3-5-8-17)21-22(25-11-6-12-29-2)26-15-27-23(21)28/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,25,26,27)
InChIKeyMLARQIUYVVJKLG-UHFFFAOYSA-N
XLogP5.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4245064) is 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MLARQIUYVVJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-9-10-18(13-20(16)24)28-14-19(17-7-4-3-5-8-17)21-22(25-11-6-12-29-2)26-15-27-23(21)28/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 406.92 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4245064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).