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

C22H21ClN4 — CID 46290460

IUPAC7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H21ClN4/c1-13-8-14(2)10-18(9-13)26-21-20-15(3)16(4)27(22(20)25-12-24-21)19-7-5-6-17(23)11-19/h5-12H,1-4H3,(H,24,25,26)
InChIKeyYYGYTQGJANLAEX-UHFFFAOYSA-N
MW376.89 g/mol
LogP6.05
Rot. Bonds3

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

7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46290460) has the molecular formula C22H21ClN4 and a molecular weight of 376.89 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46290460
Molecular FormulaC22H21ClN4
Molecular Weight376.89 g/mol
Exact Mass376.15
IUPAC Name7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H21ClN4/c1-13-8-14(2)10-18(9-13)26-21-20-15(3)16(4)27(22(20)25-12-24-21)19-7-5-6-17(23)11-19/h5-12H,1-4H3,(H,24,25,26)
InChIKeyYYGYTQGJANLAEX-UHFFFAOYSA-N
XLogP6.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 46290460) is 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(C)cc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)c1.
What is the InChIKey of 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YYGYTQGJANLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4/c1-13-8-14(2)10-18(9-13)26-21-20-15(3)16(4)27(22(20)25-12-24-21)19-7-5-6-17(23)11-19/h5-12H,1-4H3,(H,24,25,26).
What are the key properties of 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 376.89 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).