3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol

C30H28Cl2N6O4 — CID 11204241

IUPAC3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2[nH]c(-c3c(Cl)cc(OCCO)cc3Cl)nc2-c2cccc(OCc3ccccn3)c2)n1
InChIInChI=1S/C30H28Cl2N6O4/c31-23-16-22(41-14-13-40)17-24(32)26(23)29-37-27(28(38-29)25-8-11-35-30(36-25)34-10-4-12-39)19-5-3-7-21(15-19)42-18-20-6-1-2-9-33-20/h1-3,5-9,11,15-17,39-40H,4,10,12-14,18H2,(H,37,38)(H,34,35,36)
InChIKeyAHGFVSHOSIKUPR-UHFFFAOYSA-N
MW607.50 g/mol
LogP5.65
Rot. Bonds13

About 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 11204241) has the molecular formula C30H28Cl2N6O4 and a molecular weight of 607.50 g/mol. Its IUPAC name is 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID11204241
Molecular FormulaC30H28Cl2N6O4
Molecular Weight607.50 g/mol
Exact Mass606.15
IUPAC Name3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2[nH]c(-c3c(Cl)cc(OCCO)cc3Cl)nc2-c2cccc(OCc3ccccn3)c2)n1
InChIInChI=1S/C30H28Cl2N6O4/c31-23-16-22(41-14-13-40)17-24(32)26(23)29-37-27(28(38-29)25-8-11-35-30(36-25)34-10-4-12-39)19-5-3-7-21(15-19)42-18-20-6-1-2-9-33-20/h1-3,5-9,11,15-17,39-40H,4,10,12-14,18H2,(H,37,38)(H,34,35,36)
InChIKeyAHGFVSHOSIKUPR-UHFFFAOYSA-N
XLogP5.65
TPSA138.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
CID 11561538
[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
CID 11342673
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol
CID 11642048
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 46884664
2-chloro-5-[2-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride
CID 44535026
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
CID 44535728
5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
CID 44535734
US20230364079, Example 9
CID 164169579
US10633389, Example 69-1
CID 85473054
US10633389, Example 45-1
CID 117609446
US10633389, Example 561-1a
CID 118881270
US10633389, Example 331-1a
CID 118883883

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 11204241) is 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1nccc(-c2[nH]c(-c3c(Cl)cc(OCCO)cc3Cl)nc2-c2cccc(OCc3ccccn3)c2)n1.
What is the InChIKey of 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is AHGFVSHOSIKUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O4/c31-23-16-22(41-14-13-40)17-24(32)26(23)29-37-27(28(38-29)25-8-11-35-30(36-25)34-10-4-12-39)19-5-3-7-21(15-19)42-18-20-6-1-2-9-33-20/h1-3,5-9,11,15-17,39-40H,4,10,12-14,18H2,(H,37,38)(H,34,35,36).
What are the key properties of 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 607.50 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 11204241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).