[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate

C23H28N4O2 — CID 18511152

IUPAC[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(OC(=O)C(C)(C)C)cc4)cc3n2)CC1
InChIInChI=1S/C23H28N4O2/c1-23(2,3)22(28)29-17-7-5-15(6-8-17)18-13-19-20(25-18)14-24-21(26-19)16-9-11-27(4)12-10-16/h5-8,13-14,16,25H,9-12H2,1-4H3
InChIKeyIWGNQQANZJKHFT-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.39
Rot. Bonds3

About [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18511152) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID18511152
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(OC(=O)C(C)(C)C)cc4)cc3n2)CC1
InChIInChI=1S/C23H28N4O2/c1-23(2,3)22(28)29-17-7-5-15(6-8-17)18-13-19-20(25-18)14-24-21(26-19)16-9-11-27(4)12-10-16/h5-8,13-14,16,25H,9-12H2,1-4H3
InChIKeyIWGNQQANZJKHFT-UHFFFAOYSA-N
XLogP4.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate (CID 18511152) is [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate is CN1CCC(c2ncc3[nH]c(-c4ccc(OC(=O)C(C)(C)C)cc4)cc3n2)CC1.
What is the InChIKey of [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is IWGNQQANZJKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-23(2,3)22(28)29-17-7-5-15(6-8-17)18-13-19-20(25-18)14-24-21(26-19)16-9-11-27(4)12-10-16/h5-8,13-14,16,25H,9-12H2,1-4H3.
What are the key properties of [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18511152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).