4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C15H16ClN5 — CID 175731851

IUPAC4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(N)nc21
InChIInChI=1S/C15H16ClN5/c1-9(2)21-7-6-12-13(19-15(17)20-14(12)21)18-11-5-3-4-10(16)8-11/h3-9H,1-2H3,(H3,17,18,19,20)
InChIKeyVIMQFGOUQVJUCS-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.99
Rot. Bonds3

About 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175731851) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID175731851
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(N)nc21
InChIInChI=1S/C15H16ClN5/c1-9(2)21-7-6-12-13(19-15(17)20-14(12)21)18-11-5-3-4-10(16)8-11/h3-9H,1-2H3,(H3,17,18,19,20)
InChIKeyVIMQFGOUQVJUCS-UHFFFAOYSA-N
XLogP3.99
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175731851) is 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(C)n1ccc2c(Nc3cccc(Cl)c3)nc(N)nc21.
What is the InChIKey of 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is VIMQFGOUQVJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-9(2)21-7-6-12-13(19-15(17)20-14(12)21)18-11-5-3-4-10(16)8-11/h3-9H,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 301.78 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175731851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).