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

C25H30N6O — CID 118413871

IUPAC4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1cc(-c2nc(C3CCN(c4ncnc5[nH]c(C)cc45)CC3)[nH]c2C)ccc1C
InChIInChI=1S/C25H30N6O/c1-5-32-21-13-19(7-6-15(21)2)22-17(4)29-23(30-22)18-8-10-31(11-9-18)25-20-12-16(3)28-24(20)26-14-27-25/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyUFVLEXBDMCNDKQ-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.06
Rot. Bonds5

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

4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413871) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413871
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1cc(-c2nc(C3CCN(c4ncnc5[nH]c(C)cc45)CC3)[nH]c2C)ccc1C
InChIInChI=1S/C25H30N6O/c1-5-32-21-13-19(7-6-15(21)2)22-17(4)29-23(30-22)18-8-10-31(11-9-18)25-20-12-16(3)28-24(20)26-14-27-25/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyUFVLEXBDMCNDKQ-UHFFFAOYSA-N
XLogP5.06
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 118413871) is 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1cc(-c2nc(C3CCN(c4ncnc5[nH]c(C)cc45)CC3)[nH]c2C)ccc1C.
What is the InChIKey of 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is UFVLEXBDMCNDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-5-32-21-13-19(7-6-15(21)2)22-17(4)29-23(30-22)18-8-10-31(11-9-18)25-20-12-16(3)28-24(20)26-14-27-25/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 430.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-ethoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).