4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H21N5O2 — CID 16657449

IUPAC4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1OC
InChIInChI=1S/C18H21N5O2/c1-24-14-7-6-12(10-15(14)25-2)21-18-22-16-13(8-9-19-16)17(23-18)20-11-4-3-5-11/h6-11H,3-5H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyRCSBULVYAKNQLK-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.68
Rot. Bonds6

About 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 16657449) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID16657449
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1OC
InChIInChI=1S/C18H21N5O2/c1-24-14-7-6-12(10-15(14)25-2)21-18-22-16-13(8-9-19-16)17(23-18)20-11-4-3-5-11/h6-11H,3-5H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyRCSBULVYAKNQLK-UHFFFAOYSA-N
XLogP3.68
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 16657449) is 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(NC3CCC3)c3cc[nH]c3n2)cc1OC.
What is the InChIKey of 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is RCSBULVYAKNQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-14-7-6-12(10-15(14)25-2)21-18-22-16-13(8-9-19-16)17(23-18)20-11-4-3-5-11/h6-11H,3-5H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 339.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 16657449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).