2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid

C32H34N6O4 — CID 118414028

IUPAC2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(OCC(=O)O)cc6)cc45)CC3)[nH]c2C)cc1C
InChIInChI=1S/C32H34N6O4/c1-19-15-22(7-10-26(19)41-4)28-20(2)35-31(37-28)32(3)11-13-38(14-12-32)30-24-16-25(36-29(24)33-18-34-30)21-5-8-23(9-6-21)42-17-27(39)40/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,37)(H,39,40)(H,33,34,36)
InChIKeyMJFKIODMBUFZBY-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.66
Rot. Bonds8

About 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid

2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid (PubChem CID 118414028) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
PubChem CID118414028
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(OCC(=O)O)cc6)cc45)CC3)[nH]c2C)cc1C
InChIInChI=1S/C32H34N6O4/c1-19-15-22(7-10-26(19)41-4)28-20(2)35-31(37-28)32(3)11-13-38(14-12-32)30-24-16-25(36-29(24)33-18-34-30)21-5-8-23(9-6-21)42-17-27(39)40/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,37)(H,39,40)(H,33,34,36)
InChIKeyMJFKIODMBUFZBY-UHFFFAOYSA-N
XLogP5.66
TPSA129.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid (CID 118414028) is 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid is COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(OCC(=O)O)cc6)cc45)CC3)[nH]c2C)cc1C.
What is the InChIKey of 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
The InChIKey is MJFKIODMBUFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-19-15-22(7-10-26(19)41-4)28-20(2)35-31(37-28)32(3)11-13-38(14-12-32)30-24-16-25(36-29(24)33-18-34-30)21-5-8-23(9-6-21)42-17-27(39)40/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,37)(H,39,40)(H,33,34,36).
What are the key properties of 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid?
2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid has a molecular weight of 566.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 118414028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).