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

C23H28N4O2 — CID 21129799

IUPAC[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2n1
InChIInChI=1S/C23H28N4O2/c1-15-24-19-14-18(26-20(19)21(25-15)27-12-6-5-7-13-27)16-8-10-17(11-9-16)29-22(28)23(2,3)4/h8-11,14,26H,5-7,12-13H2,1-4H3
InChIKeyUPRQWWLMSSZSQN-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.88
Rot. Bonds3

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

[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 21129799) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID21129799
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2n1
InChIInChI=1S/C23H28N4O2/c1-15-24-19-14-18(26-20(19)21(25-15)27-12-6-5-7-13-27)16-8-10-17(11-9-16)29-22(28)23(2,3)4/h8-11,14,26H,5-7,12-13H2,1-4H3
InChIKeyUPRQWWLMSSZSQN-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
6-(3,4-dimethylphenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 162331783
6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 159260871
6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 160836227
6-(furan-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10519637
6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511076
6-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10810223
furan-2-yl-[4-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 18511368
6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 10685135
[4-[2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] 2,2-dimethylpropanoate
CID 18511152
2-methyl-4-(2-methylpiperidin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10807285

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate (CID 21129799) is [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate is Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2n1.
What is the InChIKey of [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is UPRQWWLMSSZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-24-19-14-18(26-20(19)21(25-15)27-12-6-5-7-13-27)16-8-10-17(11-9-16)29-22(28)23(2,3)4/h8-11,14,26H,5-7,12-13H2,1-4H3.
What are the key properties of [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate?
[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).