1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol

C33H34N6O2 — CID 71104511

IUPAC1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
SMILESOC1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1
InChIInChI=1S/C33H34N6O2/c40-28-14-18-39(19-15-28)17-6-20-41-29-12-5-11-27(22-29)36-33-34-16-13-30(38-33)31-23-35-32(37-31)26-10-4-9-25(21-26)24-7-2-1-3-8-24/h1-5,7-13,16,21-23,28,40H,6,14-15,17-20H2,(H,35,37)(H,34,36,38)
InChIKeyXOGVVMOOYHRLGZ-UHFFFAOYSA-N
MW546.68 g/mol
LogP6.17
Rot. Bonds10

About 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol

1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol (PubChem CID 71104511) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
PubChem CID71104511
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol
SMILESOC1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1
InChIInChI=1S/C33H34N6O2/c40-28-14-18-39(19-15-28)17-6-20-41-29-12-5-11-27(22-29)36-33-34-16-13-30(38-33)31-23-35-32(37-31)26-10-4-9-25(21-26)24-7-2-1-3-8-24/h1-5,7-13,16,21-23,28,40H,6,14-15,17-20H2,(H,35,37)(H,34,36,38)
InChIKeyXOGVVMOOYHRLGZ-UHFFFAOYSA-N
XLogP6.17
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol (CID 71104511) is 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol is OC1CCN(CCCOc2cccc(Nc3nccc(-c4cnc(-c5cccc(-c6ccccc6)c5)[nH]4)n3)c2)CC1.
What is the InChIKey of 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol?
The InChIKey is XOGVVMOOYHRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c40-28-14-18-39(19-15-28)17-6-20-41-29-12-5-11-27(22-29)36-33-34-16-13-30(38-33)31-23-35-32(37-31)26-10-4-9-25(21-26)24-7-2-1-3-8-24/h1-5,7-13,16,21-23,28,40H,6,14-15,17-20H2,(H,35,37)(H,34,36,38).
What are the key properties of 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol?
1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol has a molecular weight of 546.68 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 71104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).