bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate

C50H56F8N14O3 — CID 88851881

IUPACbis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
SMILESCN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.CN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.O
InChIInChI=1S/2C25H27F4N7O.H2O/c2*1-34(2)9-10-36-13-20(17-4-3-16(26)11-19(17)25(27,28)29)32-23(36)15-5-7-35(8-6-15)24-18-12-21(37)33-22(18)30-14-31-24;/h2*3-4,11,13-15H,5-10,12H2,1-2H3,(H,30,31,33,37);1H2
InChIKeyQRHPNTZGXBLZGX-UHFFFAOYSA-N
MW1053.08 g/mol
LogP7.05
Rot. Bonds12

About bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate

bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate (PubChem CID 88851881) has the molecular formula C50H56F8N14O3 and a molecular weight of 1053.08 g/mol. Its IUPAC name is bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate.

Molecular Properties

Compound Namebis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
PubChem CID88851881
Molecular FormulaC50H56F8N14O3
Molecular Weight1053.08 g/mol
Exact Mass1052.45
IUPAC Namebis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
SMILESCN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.CN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.O
InChIInChI=1S/2C25H27F4N7O.H2O/c2*1-34(2)9-10-36-13-20(17-4-3-16(26)11-19(17)25(27,28)29)32-23(36)15-5-7-35(8-6-15)24-18-12-21(37)33-22(18)30-14-31-24;/h2*3-4,11,13-15H,5-10,12H2,1-2H3,(H,30,31,33,37);1H2
InChIKeyQRHPNTZGXBLZGX-UHFFFAOYSA-N
XLogP7.05
TPSA189.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.08
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate?
The IUPAC name of bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate (CID 88851881) is bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate.
What is the SMILES notation for bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate?
The canonical SMILES for bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate is CN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.CN(C)CCn1cc(-c2ccc(F)cc2C(F)(F)F)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.O.
What is the InChIKey of bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate?
The InChIKey is QRHPNTZGXBLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27F4N7O.H2O/c2*1-34(2)9-10-36-13-20(17-4-3-16(26)11-19(17)25(27,28)29)32-23(36)15-5-7-35(8-6-15)24-18-12-21(37)33-22(18)30-14-31-24;/h2*3-4,11,13-15H,5-10,12H2,1-2H3,(H,30,31,33,37);1H2.
What are the key properties of bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate?
bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate has a molecular weight of 1053.08 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate is sourced from PubChem (CID 88851881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).