4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

C25H28N6O2 — CID 118413849

IUPAC4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC1(c2nc(-c3ccc4c(c3)OCO4)c(C)[nH]2)CCN(c2ncnc3[nH]c(C)cc23)CC1
InChIInChI=1S/C25H28N6O2/c1-4-25(7-9-31(10-8-25)23-18-11-15(2)28-22(18)26-13-27-23)24-29-16(3)21(30-24)17-5-6-19-20(12-17)33-14-32-19/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyQTBGVWNPKPDJNQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.64
Rot. Bonds4

About 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413849) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413849
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC1(c2nc(-c3ccc4c(c3)OCO4)c(C)[nH]2)CCN(c2ncnc3[nH]c(C)cc23)CC1
InChIInChI=1S/C25H28N6O2/c1-4-25(7-9-31(10-8-25)23-18-11-15(2)28-22(18)26-13-27-23)24-29-16(3)21(30-24)17-5-6-19-20(12-17)33-14-32-19/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyQTBGVWNPKPDJNQ-UHFFFAOYSA-N
XLogP4.64
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 118413849) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is CCC1(c2nc(-c3ccc4c(c3)OCO4)c(C)[nH]2)CCN(c2ncnc3[nH]c(C)cc23)CC1.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QTBGVWNPKPDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-25(7-9-31(10-8-25)23-18-11-15(2)28-22(18)26-13-27-23)24-29-16(3)21(30-24)17-5-6-19-20(12-17)33-14-32-19/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 444.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-ethylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).