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

C23H23ClN4 — CID 5067370

IUPACN-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4/c1-3-4-12-25-22-21-19(17-8-6-5-7-9-17)14-28(23(21)27-15-26-22)18-11-10-16(2)20(24)13-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,26,27)
InChIKeyXWMYETSSGVTNDO-UHFFFAOYSA-N
MW390.92 g/mol
LogP6.26
Rot. Bonds6

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

N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 5067370) has the molecular formula C23H23ClN4 and a molecular weight of 390.92 g/mol. Its IUPAC name is N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID5067370
Molecular FormulaC23H23ClN4
Molecular Weight390.92 g/mol
Exact Mass390.16
IUPAC NameN-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4/c1-3-4-12-25-22-21-19(17-8-6-5-7-9-17)14-28(23(21)27-15-26-22)18-11-10-16(2)20(24)13-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,26,27)
InChIKeyXWMYETSSGVTNDO-UHFFFAOYSA-N
XLogP6.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 5067370) is N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XWMYETSSGVTNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4/c1-3-4-12-25-22-21-19(17-8-6-5-7-9-17)14-28(23(21)27-15-26-22)18-11-10-16(2)20(24)13-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,26,27).
What are the key properties of N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 390.92 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5067370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).