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

C28H35FN6O — CID 156645888

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
SMILESC=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1ccccc1
InChIInChI=1S/C28H35FN6O/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/h2-4,7-8,16,22-23,31H,1,5-6,9-15,17-19H2/b30-16+
InChIKeyAYINDEADFNLBCN-OKCVXOCRSA-N
MW490.63 g/mol
LogP3.98
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

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 (PubChem CID 156645888) has the molecular formula C28H35FN6O and a molecular weight of 490.63 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.

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
PubChem CID156645888
Molecular FormulaC28H35FN6O
Molecular Weight490.63 g/mol
Exact Mass490.29
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
SMILESC=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1ccccc1
InChIInChI=1S/C28H35FN6O/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/h2-4,7-8,16,22-23,31H,1,5-6,9-15,17-19H2/b30-16+
InChIKeyAYINDEADFNLBCN-OKCVXOCRSA-N
XLogP3.98
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 with MolForge

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Related Compounds

US11453683, Example 447
CID 156124944
US11453683, Example 265
CID 156124960
US11453683, Example 295
CID 156125047
US11453683, Example 296
CID 156125049
US11453683, Example 272
CID 156124787
US11453683, Example 268
CID 156124788
US11453683, Example 270
CID 156124794
US11453683, Example 307
CID 156124859
US11453683, Example 264
CID 156124946
US11453683, Example 269
CID 156125396
2-[(2S)-4-[8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
CID 146425923
8-(3-Fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 146433021

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?
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 (CID 156645888) 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.
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?
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 is C=C(/N=C/c1c(CF)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2)c1ccccc1.
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?
The InChIKey is AYINDEADFNLBCN-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H35FN6O/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/h2-4,7-8,16,22-23,31H,1,5-6,9-15,17-19H2/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?
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 has a molecular weight of 490.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 156645888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).