1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium

C29H38FN6O2Pr- — CID 156645887

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium
SMILESC=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1[c-]cccc1.CO.[Pr]
InChIInChI=1S/C28H34FN6O.CH4O.Pr/c1-20(21-7-3-2-4-8-21)30-16-24-25(15-29)32-27(36-19-28-11-5-13-35(28)14-6-12-28)33-26(24)34-17-22-9-10-23(18-34)31-22;1-2;/h2-4,7,16,22-23,31H,1,5-6,9-15,17-19H2;2H,1H3;/q-1;;/b30-16+;;
InChIKeyQLNAGLAPHYQOJH-SUURIMAMSA-N
MW662.57 g/mol
LogP3.39
Rot. Bonds8

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium (PubChem CID 156645887) has the molecular formula C29H38FN6O2Pr- and a molecular weight of 662.57 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium
PubChem CID156645887
Molecular FormulaC29H38FN6O2Pr-
Molecular Weight662.57 g/mol
Exact Mass662.21
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium
SMILESC=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1[c-]cccc1.CO.[Pr]
InChIInChI=1S/C28H34FN6O.CH4O.Pr/c1-20(21-7-3-2-4-8-21)30-16-24-25(15-29)32-27(36-19-28-11-5-13-35(28)14-6-12-28)33-26(24)34-17-22-9-10-23(18-34)31-22;1-2;/h2-4,7,16,22-23,31H,1,5-6,9-15,17-19H2;2H,1H3;/q-1;;/b30-16+;;
InChIKeyQLNAGLAPHYQOJH-SUURIMAMSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium with MolForge

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Related Compounds

lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
CID 163222787
Lithium;1-chloro-2-(trifluoromethyl)benzene-3-ide;3-[5-ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methanidylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222822
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol
CID 170379768
(1S,2R,5R)-3-[2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-5-ethyl-6-(1-fluoroethenyl)pyrimidin-4-yl]-2-[(2S)-2-(1-fluoroethenyl)-5-methyl-6-(trifluoromethyl)hept-6-enyl]-3,8-diazabicyclo[3.2.1]octane
CID 176919478
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine
CID 156645888
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 163222886
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;propane
CID 163223192
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane
CID 163223539
3-[5,6-Diethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222788
3-[5-Ethyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
CID 163222823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium (CID 156645887) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium is C=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1[c-]cccc1.CO.[Pr].
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium?
The InChIKey is QLNAGLAPHYQOJH-SUURIMAMSA-N. The full InChI is InChI=1S/C28H34FN6O.CH4O.Pr/c1-20(21-7-3-2-4-8-21)30-16-24-25(15-29)32-27(36-19-28-11-5-13-35(28)14-6-12-28)33-26(24)34-17-22-9-10-23(18-34)31-22;1-2;/h2-4,7,16,22-23,31H,1,5-6,9-15,17-19H2;2H,1H3;/q-1;;/b30-16+;;.
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium has a molecular weight of 662.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-5-yl]-N-(1-phenylethenyl)methanimine;methanol;praseodymium is sourced from PubChem (CID 156645887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).