7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C23H23ClN4 — CID 118960854

IUPAC7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3cccc(Cl)c3)c12
InChIInChI=1S/C23H23ClN4/c1-16-17(2)28(14-19-7-4-3-5-8-19)23-21(16)22(26-15-27-23)25-12-11-18-9-6-10-20(24)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26,27)
InChIKeyIECWABDREJWDQQ-UHFFFAOYSA-N
MW390.92 g/mol
LogP5.40
Rot. Bonds6

About 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118960854) has the molecular formula C23H23ClN4 and a molecular weight of 390.92 g/mol. Its IUPAC name is 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118960854
Molecular FormulaC23H23ClN4
Molecular Weight390.92 g/mol
Exact Mass390.16
IUPAC Name7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3cccc(Cl)c3)c12
InChIInChI=1S/C23H23ClN4/c1-16-17(2)28(14-19-7-4-3-5-8-19)23-21(16)22(26-15-27-23)25-12-11-18-9-6-10-20(24)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26,27)
InChIKeyIECWABDREJWDQQ-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118960854) is 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCc3cccc(Cl)c3)c12.
What is the InChIKey of 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IECWABDREJWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4/c1-16-17(2)28(14-19-7-4-3-5-8-19)23-21(16)22(26-15-27-23)25-12-11-18-9-6-10-20(24)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26,27).
What are the key properties of 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 390.92 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).