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

C22H21ClN4O — CID 4075885

IUPAC7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H21ClN4O/c1-15-8-9-17(12-19(15)23)27-13-18(16-6-4-3-5-7-16)20-21(24-10-11-28-2)25-14-26-22(20)27/h3-9,12-14H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyBZZRQEGSCZCOQF-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.11
Rot. Bonds6

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

7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4075885) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4075885
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H21ClN4O/c1-15-8-9-17(12-19(15)23)27-13-18(16-6-4-3-5-7-16)20-21(24-10-11-28-2)25-14-26-22(20)27/h3-9,12-14H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyBZZRQEGSCZCOQF-UHFFFAOYSA-N
XLogP5.11
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.11
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-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4075885) is 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BZZRQEGSCZCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-15-8-9-17(12-19(15)23)27-13-18(16-6-4-3-5-7-16)20-21(24-10-11-28-2)25-14-26-22(20)27/h3-9,12-14H,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 392.89 g/mol, XLogP of 5.11, 6 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-(2-methoxyethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4075885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).